<i>N</i>^1^,<i>N</i>^4^-Diphenyl-3,6-bis(phenylimino)cyclohexa-1,4-diene-1,4-diamine
Ohno, Keiji; Maruyama, Haruki; Fujihara, Takashi; Nagasawa, Akira; Acta Crystallographica Section E 70 (2014) o303–o304; doi:10.1107/S1600536814002906

data_2239433
_publ_section_title
;
 <i>N</i>^1^,<i>N</i>^4^-Diphenyl-3,6-bis(phenylimino)cyclohexa-1,4-diene-1,4-diamine
;
_journal_coeditor_code           XU5766
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o303
_journal_page_last               o304
_journal_paper_doi               10.1107/S1600536814002906
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C30 H24 N4'
_chemical_formula_moiety         'C30 H24 N4'
_chemical_formula_sum            'C30 H24 N4'
_chemical_formula_weight         440.53
_chemical_name_systematic
<i>N</i>^1^,<i>N</i>^4^-Diphenyl-3,6-bis(phenylimino)cyclohexa-1,4-diene-1,4-diamine
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.343(3)
_cell_angle_beta                 106.760(3)
_cell_angle_gamma                98.530(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8858(12)
_cell_length_b                   10.0540(13)
_cell_length_c                   13.2256(18)
_cell_measurement_reflns_used    1264
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.873
_cell_measurement_theta_min      2.431
_cell_volume                     1112.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8166
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_correction_T_min  0.9767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+0.0548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                3273
_reflns_number_total             5291
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5766sup1.cif
_cod_data_source_block           I
_cod_database_code               2239433
_cod_database_fobs_code          2239433