# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PTA
_database_code_depnum_ccdc_archive 'CCDC 2025392'
loop_
_audit_author_name
_audit_author_address
'Haichao Liu'
;Jilin University
China
;
_audit_update_record             
;
2020-08-26 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
9-(5'-phenyl-[1,1':3',1''-terphenyl]-3-yl)anthracene
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H26'
_chemical_formula_sum            'C38 H26'
_chemical_formula_weight         482.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.582(2)
_cell_length_b                   13.8071(8)
_cell_length_c                   17.3300(11)
_cell_angle_alpha                90
_cell_angle_beta                 114.531(4)
_cell_angle_gamma                90
_cell_volume                     5351.0(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9825
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80489
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.780
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5490
_reflns_number_gt                3593
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker D8 Venture'
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_reduction        'Bruker D8 Venture'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²+3.0893P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5490
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1564
_refine_ls_wR_factor_gt          0.1263
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.19209(8) 0.92003(13) 0.06623(12) 0.0457(4) Uani 1 1 d . . . . .
C2 C 0.23801(10) 0.86907(15) 0.05289(14) 0.0581(5) Uani 1 1 d . . . . .
H2 H 0.2570 0.8170 0.0877 0.070 Uiso 1 1 calc R U . . .
C3 C 0.25434(11) 0.89566(19) -0.01003(16) 0.0722(7) Uani 1 1 d . . . . .
H3 H 0.2843 0.8615 -0.0178 0.087 Uiso 1 1 calc R U . . .
C4 C 0.22633(12) 0.9744(2) -0.06369(16) 0.0772(7) Uani 1 1 d . . . . .
H4 H 0.2373 0.9910 -0.1073 0.093 Uiso 1 1 calc R U . . .
C5 C 0.18381(11) 1.02566(17) -0.05213(14) 0.0676(6) Uani 1 1 d . . . . .
H5 H 0.1665 1.0785 -0.0871 0.081 Uiso 1 1 calc R U . . .
C6 C 0.16461(9) 1.00084(14) 0.01252(12) 0.0522(5) Uani 1 1 d . . . . .
C7 C 0.11954(10) 1.05152(14) 0.02377(13) 0.0581(5) Uani 1 1 d . . . . .
H7 H 0.1015 1.1036 -0.0116 0.070 Uiso 1 1 calc R U . . .
C8 C 0.10079(9) 1.02650(14) 0.08636(13) 0.0532(5) Uani 1 1 d . . . . .
C9 C 0.05466(11) 1.07797(17) 0.09869(17) 0.0717(7) Uani 1 1 d . . . . .
H9 H 0.0356 1.1292 0.0628 0.086 Uiso 1 1 calc R U . . .
C10 C 0.03819(12) 1.05377(19) 0.16140(18) 0.0813(8) Uani 1 1 d . . . . .
H10 H 0.0082 1.0886 0.1684 0.098 Uiso 1 1 calc R U . . .
C11 C 0.06607(11) 0.97649(19) 0.21596(17) 0.0759(7) Uani 1 1 d . . . . .
H11 H 0.0550 0.9613 0.2597 0.091 Uiso 1 1 calc R U . . .
C12 C 0.10894(10) 0.92370(15) 0.20578(14) 0.0586(5) Uani 1 1 d . . . . .
H12 H 0.1263 0.8719 0.2420 0.070 Uiso 1 1 calc R U . . .
C13 C 0.12806(8) 0.94596(13) 0.14067(12) 0.0473(4) Uani 1 1 d . . . . .
C14 C 0.17312(8) 0.89269(12) 0.12926(11) 0.0434(4) Uani 1 1 d . . . . .
C15 C 0.19845(8) 0.80563(13) 0.18355(11) 0.0434(4) Uani 1 1 d . . . . .
C16 C 0.24994(9) 0.81121(14) 0.25852(13) 0.0551(5) Uani 1 1 d . . . . .
H16 H 0.2707 0.8694 0.2743 0.066 Uiso 1 1 calc R U . . .
C17 C 0.27050(10) 0.73043(15) 0.30980(14) 0.0640(6) Uani 1 1 d . . . . .
H17 H 0.3053 0.7345 0.3596 0.077 Uiso 1 1 calc R U . . .
C18 C 0.23978(9) 0.64385(14) 0.28763(12) 0.0546(5) Uani 1 1 d . . . . .
H18 H 0.2537 0.5903 0.3229 0.066 Uiso 1 1 calc R U . . .
C19 C 0.18826(8) 0.63616(12) 0.21313(11) 0.0428(4) Uani 1 1 d . . . . .
C20 C 0.16876(8) 0.71751(13) 0.16166(11) 0.0442(4) Uani 1 1 d . . . . .
H20 H 0.1348 0.7128 0.1110 0.053 Uiso 1 1 calc R U . . .
C21 C 0.15453(8) 0.54353(12) 0.18989(11) 0.0437(4) Uani 1 1 d . . . . .
C22 C 0.14013(8) 0.49485(13) 0.24905(11) 0.0455(4) Uani 1 1 d . . . . .
H22 H 0.1513 0.5214 0.3028 0.055 Uiso 1 1 calc R U . . .
C23 C 0.10944(8) 0.40741(13) 0.22984(11) 0.0454(4) Uani 1 1 d . . . . .
C24 C 0.09355(8) 0.36793(13) 0.14945(11) 0.0465(4) Uani 1 1 d . . . . .
H24 H 0.0731 0.3094 0.1359 0.056 Uiso 1 1 calc R U . . .
C25 C 0.10772(8) 0.41433(13) 0.08907(11) 0.0450(4) Uani 1 1 d . . . . .
C26 C 0.13769(8) 0.50264(13) 0.10978(11) 0.0453(4) Uani 1 1 d . . . . .
H26 H 0.1466 0.5349 0.0694 0.054 Uiso 1 1 calc R U . . .
C27 C 0.09608(9) 0.35563(14) 0.29525(11) 0.0494(5) Uani 1 1 d . . . . .
C28 C 0.07422(10) 0.40563(17) 0.34588(13) 0.0588(5) Uani 1 1 d . . . . .
H28 H 0.0670 0.4718 0.3381 0.071 Uiso 1 1 calc R U . . .
C29 C 0.06315(11) 0.3573(2) 0.40805(14) 0.0707(7) Uani 1 1 d . . . . .
H29 H 0.0481 0.3911 0.4413 0.085 Uiso 1 1 calc R U . . .
C30 C 0.07435(11) 0.2597(2) 0.42064(14) 0.0743(7) Uani 1 1 d . . . . .
H30 H 0.0671 0.2276 0.4626 0.089 Uiso 1 1 calc R U . . .
C31 C 0.09618(11) 0.20973(19) 0.37113(15) 0.0713(7) Uani 1 1 d . . . . .
H31 H 0.1039 0.1437 0.3798 0.086 Uiso 1 1 calc R U . . .
C32 C 0.10685(10) 0.25711(15) 0.30836(14) 0.0592(5) Uani 1 1 d . . . . .
H32 H 0.1213 0.2226 0.2748 0.071 Uiso 1 1 calc R U . . .
C33 C 0.09321(9) 0.36756(14) 0.00524(12) 0.0512(5) Uani 1 1 d . . . . .
C34 C 0.03762(12) 0.3287(2) -0.04101(15) 0.0869(9) Uani 1 1 d . . . . .
H34 H 0.0081 0.3345 -0.0209 0.104 Uiso 1 1 calc R U . . .
C35 C 0.02472(15) 0.2809(3) -0.11697(18) 0.1168(12) Uani 1 1 d . . . . .
H35 H -0.0131 0.2549 -0.1474 0.140 Uiso 1 1 calc R U . . .
C36 C 0.06791(16) 0.2722(2) -0.14707(16) 0.0968(10) Uani 1 1 d . . . . .
H36 H 0.0593 0.2406 -0.1982 0.116 Uiso 1 1 calc R U . . .
C37 C 0.12337(14) 0.30957(18) -0.10245(16) 0.0740(7) Uani 1 1 d . . . . .
H37 H 0.1527 0.3034 -0.1229 0.089 Uiso 1 1 calc R U . . .
C38 C 0.13612(11) 0.35709(15) -0.02617(13) 0.0607(6) Uani 1 1 d . . . . .
H38 H 0.1742 0.3823 0.0042 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C14 1.406(3) . ?
C1 C2 1.428(3) . ?
C1 C6 1.430(3) . ?
C2 C3 1.359(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.411(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.344(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.426(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(3) . ?
C7 C8 1.387(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.427(3) . ?
C8 C13 1.431(3) . ?
C9 C10 1.350(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.402(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.352(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.424(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.410(3) . ?
C14 C15 1.494(2) . ?
C15 C20 1.388(2) . ?
C15 C16 1.389(3) . ?
C16 C17 1.384(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(2) . ?
C19 C21 1.486(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(2) . ?
C21 C26 1.393(2) . ?
C22 C23 1.389(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(2) . ?
C23 C27 1.488(2) . ?
C24 C25 1.389(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.392(3) . ?
C25 C33 1.491(3) . ?
C26 H26 0.9300 . ?
C27 C32 1.386(3) . ?
C27 C28 1.388(3) . ?
C28 C29 1.387(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.372(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.385(3) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.374(3) . ?
C33 C38 1.381(3) . ?
C34 C35 1.386(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.369(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.359(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.390(3) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 C1 C2 122.22(17) . . ?
C14 C1 C6 119.72(18) . . ?
C2 C1 C6 118.06(18) . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 122.14(19) . . ?
C7 C6 C1 119.32(18) . . ?
C5 C6 C1 118.5(2) . . ?
C8 C7 C6 121.82(18) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 122.4(2) . . ?
C7 C8 C13 119.39(19) . . ?
C9 C8 C13 118.2(2) . . ?
C10 C9 C8 121.3(2) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.8(2) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 121.2(2) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 122.36(18) . . ?
C14 C13 C8 119.59(18) . . ?
C12 C13 C8 118.04(18) . . ?
C1 C14 C13 120.15(17) . . ?
C1 C14 C15 121.29(16) . . ?
C13 C14 C15 118.54(16) . . ?
C20 C15 C16 118.40(16) . . ?
C20 C15 C14 119.92(16) . . ?
C16 C15 C14 121.60(16) . . ?
C17 C16 C15 120.25(18) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 120.48(19) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.52(18) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 118.28(16) . . ?
C18 C19 C21 120.61(16) . . ?
C20 C19 C21 121.11(16) . . ?
C15 C20 C19 122.06(17) . . ?
C15 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C22 C21 C26 118.57(16) . . ?
C22 C21 C19 120.06(16) . . ?
C26 C21 C19 121.36(16) . . ?
C23 C22 C21 121.54(16) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 118.61(16) . . ?
C22 C23 C27 120.32(16) . . ?
C24 C23 C27 121.03(16) . . ?
C25 C24 C23 121.29(17) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 118.76(16) . . ?
C24 C25 C33 120.05(17) . . ?
C26 C25 C33 121.14(16) . . ?
C25 C26 C21 121.22(16) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C32 C27 C28 118.82(19) . . ?
C32 C27 C23 120.58(18) . . ?
C28 C27 C23 120.57(19) . . ?
C29 C28 C27 120.3(2) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 119.9(2) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.3(2) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 120.4(2) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
C34 C33 C38 117.8(2) . . ?
C34 C33 C25 121.00(19) . . ?
C38 C33 C25 121.10(19) . . ?
C33 C34 C35 121.3(3) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C37 C36 C35 120.2(2) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 119.8(2) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C33 C38 C37 121.1(2) . . ?
C33 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?

_refine_diff_density_max         0.252
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.036


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran/methanol'
_exptl_crystal_preparation       Luminescent
