# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1445153'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;


# CHEMICAL DATA

_chemical_name_systematic        '1-anthracenyl thiourea'
_chemical_formula_sum            'C15 H12 N2 S'
_chemical_formula_weight         252.33
_cell_length_a                   5.873(4)
_cell_length_b                   9.367(4)
_cell_length_c                   22.930(9)
_cell_angle_alpha                91.31(3)
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1261(1)
_cell_formula_units_Z            4
_cell_measurement_temperature    25(2)
_exptl_crystal_density_diffrn    1.329(1)
_exptl_crystal_density_method    'not measured'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c11
_diffrn_radiation_wavelength     0.23307
_diffrn_measurement_method       'powder synchrotron X-ray diffraction'
_diffrn_reflns_theta_min         0.4
_diffrn_reflns_theta_max         8.15

loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x+1/2, y, z+1/2'
'x, y, z'
'x+1/2, -y, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 4 0.477665 0.2773874 0.5409024 1 6.79(56)
C2 C 4 0.7419018 -0.008246513 0.5725454 1 6.79(56)
C3 C 4 0.9494238 -0.07116194 0.5908102 1 6.79(56)
C4 C 4 1.046108 -0.031022 0.6420642 1 6.79(56)
C5 C 4 0.9477957 0.0775057 0.6781285 1 6.79(56)
C6 C 4 1.045969 0.1221882 0.7306669 1 6.79(56)
C7 C 4 0.948749 0.2297082 0.7655997 1 6.79(56)
C8 C 4 1.045636 0.2759173 0.8195922 1 6.79(56)
C9 C 4 0.94617 0.38006 0.85249 1 6.79(56)
C10 C 4 0.7436895 0.4443564 0.8352371 1 6.79(56)
C11 C 4 0.6449212 0.4030762 0.7841142 1 6.79(56)
C12 C 4 0.7434888 0.2958181 0.747334 1 6.79(56)
C13 C 4 0.6451126 0.2505407 0.6942711 1 6.79(56)
C14 C 4 0.7413439 0.1433423 0.6592548 1 6.79(56)
C15 C 4 0.6434913 0.09620077 0.6057433 1 6.79(56)
H1 H 4 1.019221 -0.1404961 0.5673076 1 10.18(83)
H2 H 4 1.179381 -0.07547966 0.6538841 1 10.18(83)
H3 H 4 1.180026 0.07907282 0.7427917 1 10.18(83)
H4 H 4 1.179344 0.2338066 0.8324636 1 10.18(83)
H5 H 4 1.01437 0.4093502 0.8873305 1 10.18(83)
H6 H 4 0.6766275 0.5150082 0.8586159 1 10.18(83)
H7 H 4 0.5096664 0.4461052 0.7729315 1 10.18(83)
H8 H 4 0.5110786 0.2935509 0.6821247 1 10.18(83)
H9 H 4 0.6740016 -0.0367931 0.538039 1 10.18(83)
H10 H 4 0.3310996 0.1596988 0.592195 1 1.5(11)
N1 N 4 0.4767582 0.1706708 0.5775157 1 1.00(75)
N2 N 4 0.2740142 0.3314042 0.5288882 1 1.00(75)
S1 S 4 0.7293101 0.3391734 0.5214281 1 8.00(63)
H11 H 4 0.2622764 0.4012241 0.5053291 1 1.5(11)
H12 H 4 0.1540261 0.2966364 0.5446835 1 1.5(11)
####################################################################### 
# 
# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1445154'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;


# CHEMICAL DATA

_chemical_name_systematic        '1-pyrenyl thiourea'
_chemical_formula_sum            'C17 H12 N2 S'
_chemical_formula_weight         276.35


_cell_length_a                   12.247(9)
_cell_length_b                   13.34(2)
_cell_length_c                   8.315(8)
_cell_angle_alpha                90
_cell_angle_beta                 77.29(5)
_cell_angle_gamma                90
_cell_volume                     1325(3)
_cell_formula_units_Z            4
_exptl_crystal_density_diffrn    1.385(3)
_exptl_crystal_density_method    'not measured'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_diffrn_radiation_wavelength     0.23307
_diffrn_measurement_method       'powder synchrotron X-ray diffraction'
_diffrn_reflns_theta_min         0.4
_diffrn_reflns_theta_max         8.15


loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 4 0.2658586 1.187029 0.01848546 1 3.98(43)
C2 C 4 0.2901833 1.033268 -0.1467771 1 3.98(43)
C3 C 4 0.3889704 1.016947 -0.255929 1 3.98(43)
C4 C 4 0.4310583 0.9211092 -0.3015948 1 3.98(43)
C5 C 4 0.370892 0.8357361 -0.2379866 1 3.98(43)
C6 C 4 0.4120099 0.739247 -0.2822141 1 3.98(43)
C7 C 4 0.3491745 0.6558061 -0.2206042 1 3.98(43)
C8 C 4 0.2466646 0.6629668 -0.1010529 1 3.98(43)
C9 C 4 0.1791523 0.582941 -0.02273294 1 3.98(43)
C10 C 4 0.0798415 0.599657 0.08293757 1 3.98(43)
C11 C 4 0.03990137 0.6920833 0.1300033 1 3.98(43)
C12 C 4 0.10158 0.77528 0.05829 1 3.98(43)
C13 C 4 0.06665738 0.8767211 0.1047143 1 3.98(43)
C14 C 4 0.1280492 0.9541946 0.03968398 1 3.98(43)
C15 C 4 0.2302536 0.9456261 -0.0750908 1 3.98(43)
C16 C 4 0.2706178 0.8497055 -0.1233409 1 3.98(43)
C17 C 4 0.2073726 0.7632276 -0.05488557 1 3.98(43)
H1 H 4 0.4303037 1.072313 -0.3025978 1 5.97(64)
H2 H 4 0.4998059 0.9142348 -0.375137 1 5.97(64)
H3 H 4 0.4815777 0.7311829 -0.3531869 1 5.97(64)
H4 H 4 0.3750079 0.5927589 -0.2588189 1 5.97(64)
H5 H 4 0.2039317 0.517285 -0.04435714 1 5.97(64)
H6 H 4 0.03644858 0.5445973 0.1254549 1 5.97(64)
H7 H 4 -0.02673373 0.7001242 0.2079792 1 5.97(64)
H8 H 4 0.0001839394 0.8874774 0.1813514 1 5.97(64)
H9 H 4 0.1017341 1.018235 0.07203364 1 5.97(64)
H10 H 4 0.2085908 1.147667 -0.1725942 1 12.0(21)
H11 H 4 0.3351179 1.183868 0.2052182 1 12.0(21)
H12 H 4 0.3466346 1.085516 0.1096183 1 12.0(21)
N1 N 4 0.2494344 1.127584 -0.1038125 1 8.0(14)
N2 N 4 0.3221796 1.147718 0.1228885 1 8.0(14)
S1 S 4 0.2153101 1.303745 0.03826668 1 8.0(14)
