Preparation, Properties, and Reduction of Heteroaromatic Quinoids with 1,4-Diazacyclopentadien-2-ylidene Terminals
Kozaki, Masatoshi; Isoyama, Asuka; Akita, Kogen; Okada, Keiji; Organic Letters 7 (2005) 115–118; doi:10.1021/ol0476927

data_1513309
_publ_section_title
;
 Preparation, Properties, and Reduction of Heteroaromatic Quinoids with
 1,4-Diazacyclopentadien-2-ylidene Terminals
;
_journal_issue                   1
_journal_name_full               'Organic Letters'
_journal_page_first              115
_journal_page_last               118
_journal_paper_doi               10.1021/ol0476927
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C41 H34 N4 O2 S '
_chemical_formula_sum            'C41 H34 N4 O2 S'
_chemical_formula_weight         646.81
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 120.605(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.544(22)
_cell_length_b                   8.2161(39)
_cell_length_c                   26.460(15)
_cell_measurement_reflns_used    4407
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     7212(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.10'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9871
_diffrn_measured_fraction_theta_max 0.9871
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.147
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35726
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2720.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     463
_refine_ls_number_reflns         2268
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.0180
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 1.0000\s^2^(Fo) + 0.0100]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                2191
_reflns_number_total             8188
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol0476927sup1.cif
_cod_data_source_block           '__NewSample'
_cod_original_cell_volume        7212.0(68)
_cod_original_formula_sum        'C41 H34 N4 O2 S '
_cod_database_code               1513309