N-Unsubstituted thienoisoindigos: preparation, molecular packing and ambipolar organic field-effect transistors
Yoo, Dongho; Hasegawa, Tsukasa; Ashizawa, Minoru; Kawamoto, Tadashi; Masunaga, Hiroyasu; Hikima, Takaaki; Matsumoto, Hidetoshi; Mori, Takehiko; Journal of Materials Chemistry C 5 (2017) 2509–; doi:10.1039/C7TC00327G

data_7236710
_publ_section_title
;
 &#x000D; N-Unsubstituted thienoisoindigos: preparation, molecular packing
 and ambipolar organic field-effect transistors
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2509
_journal_paper_doi               10.1039/C7TC00327G
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C24 H14 N2 O2 S2'
_chemical_formula_sum            'C24 H14 N2 O2 S2'
_chemical_formula_weight         426.51
_chemical_name_common            dph-TIIG
_chemical_name_systematic        Diphenylthienoisoindigo
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-12-27 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.88168(10)
_cell_length_b                   7.13603(10)
_cell_length_c                   35.6666(9)
_cell_measurement_reflns_used    10496
_cell_measurement_temperature    274
_cell_measurement_theta_max      68.16
_cell_measurement_theta_min      4.96
_cell_volume                     2006.03(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      274
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            20471
_diffrn_reflns_theta_full        68.17
_diffrn_reflns_theta_max         68.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.604
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             880.00
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1835
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1035P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                1224
_reflns_number_total             1835
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7tc00327g2.cif
_cod_data_source_block           dph-TIIG
_cod_original_cell_volume        2006.03(7)
_cod_database_code               7236710