Oligothiophene quinoids containing a benzo[c]thiophene unit for the stabilization of the quinoidal electronic structure
Yamamoto, Keitaro; Ie, Yutaka; Nitani, Masashi; Tohnai, Norimitsu; Kakiuchi, Fumitoshi; Zhang, Ke; Pisula, Wojciech; Asadi, Kamal; Blom, Paul W. M.; Aso, Yoshio; Journal of Materials Chemistry C 6 (2018) 7493–; doi:10.1039/C8TC01802B

data_7237336
_publ_section_title
;
 Oligothiophene quinoids containing a benzo[c]thiophene unit for the
 stabilization of the quinoidal electronic structure
;
_journal_issue                   28
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7493
_journal_paper_doi               10.1039/C8TC01802B
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C68 H56 F4 N8 S6'
_chemical_formula_sum            'C68 H56 F4 N8 S6'
_chemical_formula_weight         1253.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-04-14 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                85.2769(7)
_cell_angle_beta                 88.8887(9)
_cell_angle_gamma                79.7843(11)
_cell_formula_units_Z            2
_cell_length_a                   8.19600(10)
_cell_length_b                   17.4528(3)
_cell_length_c                   22.7194(4)
_cell_measurement_temperature    296
_cell_volume                     3187.44(9)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        Unknown
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.651
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_Laue_measured_fraction_full 0.855
_diffrn_reflns_Laue_measured_fraction_max 0.651
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12975
_diffrn_reflns_point_group_measured_fraction_full 0.855
_diffrn_reflns_point_group_measured_fraction_max 0.651
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         35.183
_diffrn_reflns_theta_min         1.339
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            NONE
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NONE
_exptl_crystal_F_000             1304.00
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     815
_refine_ls_number_reflns         12975
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1145P)^2^+2.3600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.2269
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8997
_reflns_number_total             12975
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8tc01802b2.cif
_cod_data_source_block           BTQF
_cod_database_code               7237336
_shelx_res_checksum              55593
_shelx_hkl_checksum              31553