Imide-Functionalized Thiazole-Based Polymer Semiconductors: Synthesis, Structure‒Property Correlations, Charge Carrier Polarity, and Thin-Film Transistor Performance
Shi, Yongqiang; Guo, Han; Qin, Minchao; Wang, Yuxi; Zhao, Jiuyang; Sun, Huiliang; Wang, Hang; Wang, Yulun; Zhou, Xin; Facchetti, Antonio; Lu, Xinhui; Zhou, Ming; Guo, Xugang; Chemistry of Materials 30 (2018) 7988–; doi:10.1021/acs.chemmater.8b03670

data_4003399
_publ_section_title
;
 Imide-Functionalized Thiazole-Based Polymer Semiconductors: Synthesis,
 Structure--Property Correlations, Charge Carrier Polarity, and Thin-Film
 Transistor Performance
;
_journal_issue                   21
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7988
_journal_paper_doi               10.1021/acs.chemmater.8b03670
_journal_volume                  30
_journal_year                    2018
_chemical_formula_sum            'C23 H21 N3 O2 S4'
_chemical_formula_weight         499.68
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   46.450(6)
_cell_length_b                   46.450(6)
_cell_length_c                   7.1640(14)
_cell_measurement_temperature    566(2)
_cell_volume                     13386(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      566(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2994
_diffrn_reflns_av_sigmaI/netI    0.1053
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            67009
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         0.88
_exptl_absorpt_coefficient_mu    0.762
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6498
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.655
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.655
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.1121
_refine_ls_shift/su_max          2.818
_refine_ls_shift/su_mean         0.332
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2970
_refine_ls_wR_factor_ref         0.3136
_reflns_number_gt                3997
_reflns_number_total             5433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm8b03670_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
;

2020-09-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C H N O S'
_cod_original_formula_weight         75.09
_cod_original_formula_units_Z            171
_cod_database_code               4003399