Bis[4-(diphenylmethyleneamino)phenyl]methanone
Bernès, Sylvain; Hernández, Guadalupe; Portillo, Roberto; Cruz, Sandra; Gutiérrez, René; Acta Crystallographica Section E 66 (2010) o1322–o1323; doi:10.1107/S1600536810016375

data_2226115
_publ_section_title
;
 Bis[4-(diphenylmethyleneamino)phenyl]methanone
;
_journal_coeditor_code           FL2303
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1322
_journal_page_last               o1323
_journal_paper_doi               10.1107/S1600536810016375
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C39 H28 N2 O'
_chemical_formula_moiety         'C39 H28 N2 O'
_chemical_formula_sum            'C39 H28 N2 O'
_chemical_formula_weight         540.63
_chemical_name_systematic
;
Bis[4-(diphenylmethyleneamino)phenyl]methanone
;
_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
_audit_creation_method           SHELXTL-Plus
_cell_angle_alpha                103.121(9)
_cell_angle_beta                 105.170(8)
_cell_angle_gamma                108.746(8)
_cell_formula_units_Z            2
_cell_length_a                   11.1723(10)
_cell_length_b                   11.3487(13)
_cell_length_c                   13.2331(15)
_cell_measurement_reflns_used    82
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      4.58
_cell_volume                     1441.9(3)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w scans'
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6892
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.140
_refine_ls_extinction_coef       0.0198(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0461P)^2^+0.2750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                4471
_reflns_number_total             5865
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2303.cif
_cod_data_source_block           I
_cod_database_code               2226115
_cod_database_fobs_code          2226115