Functionalization of commercial pigment Hostasol Red GG for incorporation into organic thin-film transistors
Melville, Owen A.; Grant, Trevor M.; Rice, Nicole A.; Wang, Bowen; Josse, Pierre; Lessard, Benoît H.; New Journal of Chemistry 44 (2020) 845–851; doi:10.1039/C9NJ04851K

data_7059186
_publ_section_title
;
 Functionalization of commercial pigment Hostasol Red GG for incorporation
 into organic thin-film transistors
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              845
_journal_page_last               851
_journal_paper_doi               10.1039/C9NJ04851K
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C25 H16 O S'
_chemical_formula_weight         364.44
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-23 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.250(6)
_cell_length_b                   15.787(19)
_cell_length_c                   20.19(2)
_cell_measurement_reflns_used    455
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      16.29
_cell_measurement_theta_min      2.39
_cell_volume                     1673(3)
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_collection       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2097
_diffrn_reflns_av_unetI/netI     0.1735
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8311
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        18.902
_diffrn_reflns_theta_max         18.902
_diffrn_reflns_theta_min         1.637
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.2380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       needle
_exptl_crystal_F_000             760
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
_exptl_crystal_size_max          0.458
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 171 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         1322
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1696
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0939P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.2370
_reflns_Friedel_coverage         0.616
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                689
_reflns_number_total             1322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04851k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 7059186--7059188.cif.

 Adding full bibliography for 7059186--7059188.cif.
;
_cod_database_code               7059186
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.912
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              29124