Pyrrolo[3,2-b]pyrrole-Based Quinoidal Compounds For High Performance n-Channel Organic Field-Effect Transistor
Wu, Hongzhuo; Wang, Yang; Qiao, Xiaolan; Wang, Deliang; Yang, Xiaodi; Li, Hongxiang; Chemistry of Materials 30 (2018) 6992–; doi:10.1021/acs.chemmater.8b01791

data_4003132
_publ_section_title
;
 Pyrrolo[3,2-b]pyrrole-Based Quinoidal Compounds For High Performance
 n-Channel Organic Field-Effect Transistor
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6992
_journal_paper_doi               10.1021/acs.chemmater.8b01791
_journal_volume                  30
_journal_year                    2018
_chemical_formula_sum            'C36 H38 F2 N6'
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_space_group_crystal_system      monoclinic
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 106.901(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4387(6)
_cell_length_b                   12.7404(4)
_cell_length_c                   20.8005(8)
_cell_measurement_reflns_used    7052
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.09
_cell_measurement_theta_min      4.12
_cell_volume                     3914.6(3)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON100'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26489
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        65.088
_diffrn_reflns_theta_max         65.088
_diffrn_reflns_theta_min         4.120
_exptl_absorpt_coefficient_mu    0.541
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_refine_diff_density_max         0.500
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         6498
_refine_ls_number_restraints     380
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.1087
_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^)+(0.1000P)^2^+8.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2668
_refine_ls_wR_factor_ref         0.3031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3444
_reflns_number_total             6498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm8b01791_si_002.cif
_cod_data_source_block           e_sq
_cod_original_cell_volume        3914.6(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4003132
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              96282
_shelx_hkl_checksum              48698
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