Benzimidazole-Branched Isomeric Dyes: Effect of Molecular Constitution on Photophysical, Electrochemical, and Photovoltaic Properties.
Bodedla, Govardhana Babu; Justin Thomas, K. R.; Fan, Miao-Syuan; Ho, Kuo-Chuan; The Journal of organic chemistry 81 (2016) 640–653; doi:10.1021/acs.joc.5b02590

data_4031828
_publ_section_title
;
 Benzimidazole-Branched Isomeric Dyes: Effect of Molecular Constitution on
 Photophysical, Electrochemical, and Photovoltaic Properties.
;
_journal_issue                   2
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              640
_journal_page_last               653
_journal_paper_doi               10.1021/acs.joc.5b02590
_journal_volume                  81
_journal_year                    2016
_chemical_formula_sum            'C38 H30 Br N3 O S2'
_chemical_formula_weight         688.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                99.687(3)
_cell_angle_beta                 97.512(3)
_cell_angle_gamma                104.946(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0416(5)
_cell_length_b                   12.3341(6)
_cell_length_c                   14.3639(7)
_cell_measurement_reflns_used    1794
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.81
_cell_measurement_theta_min      2.75
_cell_volume                     1665.77(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_av_unetI/netI     0.1745
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29055
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_min         1.463
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
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_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.2493
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0976P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.2249
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2383
_reflns_number_total             8174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo5b02590_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1665.77(14)
_cod_database_code               4031828
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.6164
_shelx_estimated_absorpt_t_max   0.7457
_shelx_res_checksum              80835
_shelx_hkl_checksum              52116