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_7236711
_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_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C36 H38 N2 O2 S2'
_chemical_formula_sum            'C36 H38 N2 O2 S2'
_chemical_formula_weight         594.83
_chemical_name_common            'N-hexyl dph-TIIG'
_chemical_name_systematic        'N,N-Dihexyl diphenylthienoisoindigo'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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                102.0088(17)
_cell_angle_beta                 92.7147(16)
_cell_angle_gamma                101.1171(16)
_cell_formula_units_Z            1
_cell_length_a                   4.99713(13)
_cell_length_b                   10.7672(3)
_cell_length_c                   14.6977(4)
_cell_measurement_reflns_used    3560
_cell_measurement_temperature    171
_cell_measurement_theta_max      68.15
_cell_measurement_theta_min      3.09
_cell_volume                     755.83(4)
_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      171
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0712
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8658
_diffrn_reflns_theta_full        68.17
_diffrn_reflns_theta_max         68.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.873
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             316.00
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.580
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2694
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1365P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2364
_reflns_number_gt                1775
_reflns_number_total             2694
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7tc00327g2.cif
_cod_data_source_block           N-hexyldph-TIIG
_cod_database_code               7236711