Photophysical, Crystallographic, and Electrochemical Characterization of Symmetric and Unsymmetric Self-Assembled Conjugated Thiopheno Azomethines
Sergio Andrés Pérez Guarín; Marie Bourgeaux; Stéphane Dufresne; W. G. Skene; Journal of Organic Chemistry 72 (2007) 2631–2643; doi:10.1021/jo070100o

data_4022903
_publ_section_title
;
 Photophysical, Crystallographic, and Electrochemical
 Characterization of Symmetric and Unsymmetric Self-Assembled
 Conjugated Thiopheno Azomethines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2631
_journal_page_last               2643
_journal_paper_doi               10.1021/jo070100o
_journal_volume                  72
_journal_year                    2007
_chemical_formula_sum            'C24 H20 N2 O4 S4'
_chemical_formula_weight         528.66
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 91.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.360(14)
_cell_length_b                   10.164(6)
_cell_length_c                   9.526(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2454(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.6028
_diffrn_reflns_av_sigmaI/netI    0.3969
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10927
_diffrn_reflns_theta_full        56.37
_diffrn_reflns_theta_max         56.37
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    3.848
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.3798
_refine_ls_R_factor_gt           0.2229
_refine_ls_shift/su_max          0.104
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4734
_refine_ls_wR_factor_ref         0.5617
_reflns_number_gt                817
_reflns_number_total             2916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo070100osi20070117_032820.cif
_cod_data_source_block           sken16
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4022903