7-(4-Methoxyphenyl)-4,9-dimethyl-<i>N</i>-(4-methylphenyl)-5,12-diazatetraphen-6-amine
Vennila, K. N.; Prabha, K.; Prasad, K. J. Rajendra; Velmurugan, D.; Acta Crystallographica Section E 67 (2011) o762–o763; doi:10.1107/S1600536811006209

data_2229744
_publ_section_title
;
 7-(4-Methoxyphenyl)-4,9-dimethyl-<i>N</i>-(4-methylphenyl)-5,12-diazatetraphen-6-amine
;
_journal_coeditor_code           LH5193
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o762
_journal_page_last               o763
_journal_paper_doi               10.1107/S1600536811006209
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C32 H27 N3 O'
_chemical_formula_moiety         'C32 H27 N3 O'
_chemical_formula_sum            'C32 H27 N3 O'
_chemical_formula_weight         469.57
_chemical_name_common
;
7-(4-Methoxyphenyl)-4,9-dimethyl-<i>N</i>-(4-methylphenyl)-5,12-\
diazatetraphen-6-amine
;
_chemical_name_systematic
;
7-(4-Methoxyphenyl)-4,9-dimethyl-<i>N</i>-(4-methylphenyl)-5,12-
diazabenz[<i>a</i>]anthracen-6-amine
;
_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                 91.171(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3816(6)
_cell_length_b                   23.1651(13)
_cell_length_c                   12.8548(7)
_cell_measurement_reflns_used    6327
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      1.76
_cell_volume                     2495.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24206
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0992P)^2^+0.5542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1810
_reflns_number_gt                3904
_reflns_number_total             6239
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5193.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               2229744
_cod_database_fobs_code          2229744