<i>N</i>,<i>N</i>'-Bis(1-naphthyl)-<i>N</i>,<i>N</i>'-diphenyl-1,1'-biphenyl-4,4'-diamine
Li-Qun Huang; Qian-Yong Cao; Chun Yi; Chang-Jian Yang; Xi-Cun Gao; Acta Crystallographica Section E 62 (2006) o2075–o2076; doi:10.1107/S1600536806014838

data_2208785
_publ_section_title
<i>N</i>,<i>N</i>'-Bis(1-naphthyl)-<i>N</i>,<i>N</i>'-diphenyl-1,1'-biphenyl-4,4'-diamine
_journal_coeditor_code           AT2028
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2075
_journal_page_last               o2076
_journal_paper_doi               10.1107/S1600536806014838
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C44 H32 N2'
_chemical_formula_moiety         'C44 H32 N2'
_chemical_formula_sum            'C44 H32 N2'
_chemical_formula_weight         588.72
_chemical_name_systematic
;
N,N'-Bis(1-naphthyl)-N,N'-diphenyl-1,1'-biphenyl-4,4'-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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.3780(10)
_cell_angle_beta                 77.671(2)
_cell_angle_gamma                75.5650(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3089(9)
_cell_length_b                   11.3382(10)
_cell_length_c                   14.5056(13)
_cell_measurement_reflns_used    984
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      2.35
_cell_volume                     1598.4(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'Bruker SMART 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  0.0106
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9404
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.753770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.498
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.161
_refine_ls_extinction_coef       0.0078(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0633P)^2^+0.0935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                4494
_reflns_number_total             6574
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2028.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2208785
_cod_database_fobs_code          2208785