Synthesis of an isomerically pure thienoquinoid for unipolar n-type conjugated polymers: effect of backbone curvature on charge transport performance
Guo, Kai; Wu, Botao; Jiang, Yu; Wang, Zhongli; Liang, Ziqi; Li, Yuning; Deng, Yunfeng; Geng, Yanhou; Journal of Materials Chemistry C 7 (2019) 10352–; doi:10.1039/C9TC03556G

data_7237942
_publ_section_title
;
 Synthesis of an isomerically pure thienoquinoid for unipolar n-type
 conjugated polymers: effect of backbone curvature on charge transport
 performance
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10352
_journal_paper_doi               10.1039/C9TC03556G
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C38 H42 Br2 N2 O6 S2'
_chemical_formula_sum            'C38 H42 Br2 N2 O6 S2'
_chemical_formula_weight         846.67
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-01 deposited with the CCDC.	2019-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                101.576(6)
_cell_angle_beta                 109.827(6)
_cell_angle_gamma                108.650(6)
_cell_formula_units_Z            1
_cell_length_a                   9.1587(6)
_cell_length_b                   10.6229(7)
_cell_length_c                   11.4011(8)
_cell_measurement_reflns_used    5926
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.120
_cell_measurement_theta_min      4.358
_cell_volume                     927.32(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f(Rigaku OD,2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f(Rigaku OD,2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f(Rigaku OD,2015)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'SuperNova,Dual,Cu at zero,AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10688
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.468
_diffrn_reflns_theta_min         4.395
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.222
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.097
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3675
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0139P)^2^+20.3804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2158
_refine_ls_wR_factor_ref         0.2174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3371
_reflns_number_total             3675
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc03556g2.cif
_cod_data_source_block           IDTTO-1801
_cod_database_code               7237942
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.418
_shelx_estimated_absorpt_t_max   0.817
_shelx_res_checksum              45722