Effect of Monofluoro Substitution on the Optoelectronic Properties of Benzo[c][1,2,5]thiadiazole Based Organic Semiconductors
Zhong, Wenkai; Liang, Junfei; Hu, Shuzhi; Jiang, Xiao-Fang; Ying, Lei; Huang, Fei; Yang, Wei; Cao, Yong; Macromolecules 49 (2016) 5806–; doi:10.1021/acs.macromol.6b00185

data_1554161
_publ_section_title
;
 Effect of Monofluoro Substitution on the Optoelectronic Properties of
 Benzo[c][1,2,5]thiadiazole Based Organic Semiconductors
;
_journal_issue                   16
_journal_name_full               Macromolecules
_journal_page_first              5806
_journal_paper_doi               10.1021/acs.macromol.6b00185
_journal_volume                  49
_journal_year                    2016
_chemical_formula_sum            'C36 H28 N2 S'
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                107.80(3)
_cell_angle_beta                 93.20(3)
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_cell_length_c                   13.670(3)
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_cell_measurement_temperature    293(2)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.1462
_diffrn_reflns_Laue_measured_fraction_full 0.983
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_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.003
_diffrn_source                   graphite
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_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2664
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
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_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0040(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.044
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1870
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1728
_reflns_number_total             4625
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma6b00185_si_002.cif
_cod_data_source_block           003
_cod_original_cell_volume        1335.3(5)
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_shelx_res_checksum              38714
_shelx_hkl_checksum              40107