Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2001 data_00srv277 _database_code_CSD 156709 _journal_coden_Cambridge 182 loop_ _publ_author_name 'Feast, W.' 'Lovenich, P Wilfried' 'Puschmann, Horst' 'Taliani, C.' _publ_contact_author_name 'Prof W Feast' _publ_contact_author_address ; IRC in Polymer Science & Tech. Durham University South Road DURHAM DH1 3LE U.K. ; _publ_contact_author_email W.J.Feast@durham.ac.uk _publ_requested_journal 'test' _audit_creation_method SHELXL-97 _chemical_name_systematic Decafluoro-distyrylistilbene _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H14 F10' _chemical_formula_weight 564 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' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.0624(9) _cell_length_b 7.4468(11) _cell_length_c 13.0565(17) _cell_angle_alpha 78.442(5) _cell_angle_beta 82.972(6) _cell_angle_gamma 85.693(5) _cell_volume 572.4(1) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 844 _cell_measurement_theta_min 5.603 _cell_measurement_theta_max 54.939 _exptl_crystal_description block _exptl_crystal_colour clear-pale-yellow _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas Not_measured _exptl_crystal_density_diffrn 1.635 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 284 _exptl_absorpt_coefficient_mu 0.152 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min . _exptl_absorpt_correction_T_max . _exptl_absorpt_process_details . _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type SMART _diffrn_measurement_method '\w-scans' _diffrn_detector_area_resol_mean 8 _diffrn_standards_number . _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% . _diffrn_reflns_number 2604 _diffrn_reflns_av_R_equivalents 0.0797 _diffrn_reflns_av_sigmaI/netI 0.0931 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.60 _diffrn_reflns_theta_max 27.46 _reflns_number_total 2604 _reflns_number_gt 1486 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution SHELXS-97 _computing_structure_refinement SHELXL-93 _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.4359P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2604 _refine_ls_number_parameters 181 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1516 _refine_ls_R_factor_gt 0.0853 _refine_ls_wR_factor_ref 0.1885 _refine_ls_wR_factor_gt 0.1688 _refine_ls_goodness_of_fit_ref 1.21 _refine_ls_restrained_S_all 1.210 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C15 C 0.3959(9) 1.0234(7) 0.0187(4) 0.0209(11) Uani 1 1 d . . . H15 H 0.3106 1.0992 -0.0287 0.025 Uiso 1 1 calc R . . F4 F -0.5675(5) 0.7014(4) 0.8092(2) 0.0250(7) Uani 1 1 d . . . F1 F 0.2730(5) 0.4859(4) 0.6699(2) 0.0214(7) Uani 1 1 d . . . F5 F -0.4196(5) 0.8074(4) 0.6062(2) 0.0237(7) Uani 1 1 d . . . F2 F 0.1198(5) 0.3855(4) 0.8738(2) 0.0251(7) Uani 1 1 d . . . F3 F -0.2997(5) 0.4910(4) 0.9448(2) 0.0295(8) Uani 1 1 d . . . C12 C 0.2888(9) 0.9673(7) 0.1263(4) 0.0184(11) Uani 1 1 d . . . C4 C -0.3609(8) 0.6493(7) 0.7746(4) 0.0195(11) Uani 1 1 d . . . C7 C 0.0379(9) 0.7084(7) 0.5200(4) 0.0185(11) Uani 1 1 d . . . H7 H 0.1808 0.6589 0.5051 0.022 Uiso 1 1 calc R . . C6 C -0.0640(8) 0.6531(7) 0.6290(4) 0.0176(11) Uani 1 1 d . . . C3 C -0.2242(9) 0.5411(7) 0.8437(4) 0.0218(12) Uani 1 1 d . . . C5 C -0.2795(8) 0.7029(7) 0.6698(4) 0.0189(11) Uani 1 1 d . . . C14 C 0.2946(9) 0.8127(7) 0.3089(4) 0.0190(11) Uani 1 1 d . . . H14 H 0.3730 0.7429 0.3612 0.023 Uiso 1 1 calc R . . C9 C 0.0702(9) 0.8703(7) 0.3337(4) 0.0190(11) Uani 1 1 d . . . C13 C 0.3985(9) 0.8597(7) 0.2072(4) 0.0217(12) Uani 1 1 d . . . H13 H 0.5453 0.8184 0.1923 0.026 Uiso 1 1 calc R . . C2 C -0.0121(9) 0.4894(7) 0.8068(4) 0.0197(11) Uani 1 1 d . . . C11 C 0.0663(9) 1.0268(7) 0.1518(4) 0.0226(12) Uani 1 1 d . . . H11 H -0.0108 1.1000 0.1001 0.027 Uiso 1 1 calc R . . C1 C 0.0633(8) 0.5438(7) 0.7027(4) 0.0186(11) Uani 1 1 d . . . C10 C -0.0387(9) 0.9776(7) 0.2527(4) 0.0200(11) Uani 1 1 d . . . H10 H -0.1864 1.0171 0.2671 0.024 Uiso 1 1 calc R . . C8 C -0.0477(9) 0.8208(7) 0.4390(4) 0.0189(11) Uani 1 1 d . . . H8 H -0.1917 0.8704 0.4509 0.023 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C15 0.026(3) 0.019(3) 0.019(3) -0.001(2) -0.009(2) -0.002(2) F4 0.0134(15) 0.0326(18) 0.0282(17) -0.0076(14) 0.0005(13) 0.0034(13) F1 0.0130(15) 0.0257(16) 0.0244(16) -0.0047(13) -0.0001(12) 0.0030(12) F5 0.0166(15) 0.0279(17) 0.0258(17) -0.0030(13) -0.0060(13) 0.0043(13) F2 0.0259(17) 0.0254(17) 0.0220(16) -0.0002(13) -0.0066(13) 0.0061(13) F3 0.0258(18) 0.040(2) 0.0203(17) -0.0050(14) 0.0036(13) 0.0018(15) C12 0.022(3) 0.017(3) 0.016(3) -0.003(2) 0.000(2) -0.004(2) C4 0.013(2) 0.022(3) 0.025(3) -0.007(2) -0.001(2) 0.000(2) C7 0.014(2) 0.017(3) 0.026(3) -0.007(2) -0.003(2) 0.000(2) C6 0.016(3) 0.014(2) 0.023(3) -0.005(2) -0.002(2) -0.001(2) C3 0.023(3) 0.023(3) 0.019(3) -0.005(2) 0.000(2) -0.003(2) C5 0.017(3) 0.014(3) 0.027(3) -0.004(2) -0.008(2) 0.000(2) C14 0.020(3) 0.016(3) 0.020(3) 0.002(2) -0.009(2) 0.001(2) C9 0.023(3) 0.014(2) 0.021(3) -0.004(2) -0.004(2) -0.002(2) C13 0.017(3) 0.019(3) 0.028(3) -0.005(2) -0.005(2) 0.003(2) C2 0.018(3) 0.020(3) 0.022(3) -0.004(2) -0.007(2) 0.001(2) C11 0.022(3) 0.019(3) 0.028(3) -0.004(2) -0.011(2) 0.001(2) C1 0.011(2) 0.019(3) 0.027(3) -0.008(2) -0.002(2) 0.003(2) C10 0.014(3) 0.019(3) 0.026(3) -0.003(2) -0.004(2) 0.004(2) C8 0.014(2) 0.019(3) 0.026(3) -0.008(2) -0.005(2) 0.002(2) _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 C15 C15 1.343(10) 2_675 ? C15 C12 1.467(7) . ? F4 C4 1.335(6) . ? F1 C1 1.358(5) . ? F5 C5 1.355(6) . ? F2 C2 1.347(6) . ? F3 C3 1.331(6) . ? C12 C13 1.399(7) . ? C12 C11 1.409(7) . ? C4 C5 1.386(7) . ? C4 C3 1.396(7) . ? C7 C8 1.343(7) . ? C7 C6 1.471(7) . ? C6 C1 1.401(7) . ? C6 C5 1.402(7) . ? C3 C2 1.372(7) . ? C14 C13 1.388(7) . ? C14 C9 1.414(7) . ? C9 C10 1.397(7) . ? C9 C8 1.461(7) . ? C2 C1 1.370(7) . ? C11 C10 1.383(7) . ? 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 C15 C15 C12 126.8(6) 2_675 . ? C13 C12 C11 117.4(5) . . ? C13 C12 C15 123.2(5) . . ? C11 C12 C15 119.4(5) . . ? F4 C4 C5 120.4(5) . . ? F4 C4 C3 120.3(5) . . ? C5 C4 C3 119.3(5) . . ? C8 C7 C6 128.8(5) . . ? C1 C6 C5 114.6(5) . . ? C1 C6 C7 118.9(5) . . ? C5 C6 C7 126.5(5) . . ? F3 C3 C2 120.7(5) . . ? F3 C3 C4 119.8(5) . . ? C2 C3 C4 119.5(5) . . ? F5 C5 C4 116.8(5) . . ? F5 C5 C6 120.2(5) . . ? C4 C5 C6 123.0(5) . . ? C13 C14 C9 120.5(5) . . ? C10 C9 C14 117.4(5) . . ? C10 C9 C8 120.1(5) . . ? C14 C9 C8 122.4(5) . . ? C14 C13 C12 121.9(5) . . ? F2 C2 C1 120.8(5) . . ? F2 C2 C3 119.4(5) . . ? C1 C2 C3 119.9(5) . . ? C10 C11 C12 120.8(5) . . ? F1 C1 C2 117.4(5) . . ? F1 C1 C6 118.8(4) . . ? C2 C1 C6 123.8(5) . . ? C11 C10 C9 122.0(5) . . ? C7 C8 C9 124.5(5) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 1.6 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.356 _refine_diff_density_min -0.340 _refine_diff_density_rms 0.084