Impact of Regiochemistry and Isoelectronic Bridgehead Substitution on the Molecular Shape and Bulk Organization of Narrow Bandgap Chromophores
Gregory C. Welch; Ronald C. Bakus; Simon J. Teat; Guillermo C. Bazan; Journal of the American Chemical Society 135 (2013) 2298–2305; doi:10.1021/ja310694t

data_4119328
_publ_section_title
;
 Impact of Regiochemistry and Isoelectronic Bridgehead Substitution on the
 Molecular Shape and Bulk Organization of Narrow Bandgap Chromophores
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2298
_journal_page_last               2305
_journal_paper_doi               10.1021/ja310694t
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C35 H38 Br2 N6 S4'
_chemical_formula_weight         830.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.151(4)
_cell_length_b                   23.779(4)
_cell_length_c                   13.745(2)
_cell_measurement_temperature    164(2)
_cell_volume                     7567(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      164(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa Apex'
_diffrn_measurement_method       'Omega scan'
_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  0.1366
_diffrn_reflns_av_sigmaI/netI    0.1342
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17129
_diffrn_reflns_theta_full        24.75
_diffrn_reflns_theta_max         24.75
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    2.397
_exptl_absorpt_correction_T_max  0.7955
_exptl_absorpt_correction_T_min  0.6457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark_blue
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       needle
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.337
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6442
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.339
_refine_ls_R_factor_all          0.3091
_refine_ls_R_factor_gt           0.1393
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.9121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2487
_refine_ls_wR_factor_ref         0.2956
_reflns_number_gt                2198
_reflns_number_total             6442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja310694t_si_005.cif
_cod_data_source_block           g0131
_cod_database_code               4119328