Dithienylbenzodiimide: a new electron-deficient unit for n-type polymer semiconductors
Chen, Jianhua; Zhang, Xianhe; Wang, Gang; Uddin, Mohammad Afsar; Tang, Yumin; Wang, Yulun; Liao, Qiaogan; Facchetti, Antonio; Marks, Tobin J.; Guo, Xugang; Journal of Materials Chemistry C 5 (2017) 9559–; doi:10.1039/C7TC02903A

data_7236876
_publ_section_title
;
 Dithienylbenzodiimide: a new electron-deficient unit for n-type polymer
 semiconductors
;
_journal_issue                   37
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9559
_journal_paper_doi               10.1039/C7TC02903A
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C H N O S'
_chemical_formula_weight         75.09
_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_creation_method           SHELXL-97
_audit_update_record
;
2017-04-06 deposited with the CCDC.
2017-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                76.86(5)
_cell_angle_beta                 81.81(3)
_cell_angle_gamma                88.16(4)
_cell_formula_units_Z            31
_cell_length_a                   9.639(5)
_cell_length_b                   11.745(5)
_cell_length_c                   22.285(8)
_cell_measurement_temperature    566(2)
_cell_volume                     2431.8(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      566(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.2228
_diffrn_reflns_av_sigmaI/netI    0.1346
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33023
_diffrn_reflns_theta_full        25.28
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.760
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1178
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.000(5)
_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   1.262
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.2041
_refine_ls_R_factor_gt           0.1597
_refine_ls_shift/su_max          1.161
_refine_ls_shift/su_mean         0.070
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3872
_refine_ls_wR_factor_ref         0.4633
_reflns_number_gt                4245
_reflns_number_total             8500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tc02903a2.cif
_cod_data_source_block           a
_cod_original_cell_volume        2431.6(19)
_cod_database_code               7236876