Synthesis and photophysics of thioindigo diimines and related compounds.
Boice, Geneviève; Patrick, Brian O.; McDonald, Robert; Bohne, Cornelia; Hicks, Robin; The Journal of organic chemistry 79 (2014) 9196–9205; doi:10.1021/jo501630f

data_4029951
_publ_section_title
;
 Synthesis and photophysics of thioindigo diimines and related compounds.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9196
_journal_page_last               9205
_journal_paper_doi               10.1021/jo501630f
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C28 H18 N2 S2'
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_cell_angle_beta                 106.038(6)
_cell_angle_gamma                90.00
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_cell_length_b                   10.6332(9)
_cell_length_c                   11.9628(11)
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_cell_measurement_temperature    90.0(1)
_cell_measurement_theta_max      54.60
_cell_measurement_theta_min      2.69
_cell_volume                     2086.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(1)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'area detector'
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_sigmaI/netI    0.1096
_diffrn_reflns_limit_h_max       18
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_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_theta_full        55.61
_diffrn_reflns_theta_max         55.61
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_exptl_absorpt_coefficient_mu    2.456
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_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.05
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_refine_diff_density_max         0.792
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_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2608
_refine_ls_number_restraints     0
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1290P)^2^+0.8561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2300
_reflns_number_gt                1682
_reflns_number_total             2608
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jo501630f_si_006.cif
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_cod_depositor_comments
'Adding full bibliography for 4029948--4029954.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4029951