A new crystal phase of <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetraphenyl-1,1'-biphenyl-4,4'-diamine
Shao, Xiangfeng; Asahi, Kenshiro; Yamauchi, Takayoshi; Sugimoto, Toyonari; Shiro, Motoo; Acta Crystallographica Section E 65 (2009) o1224–; doi:10.1107/S1600536809016389

data_2221919
_publ_section_title
;
 A new crystal phase of
 <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetraphenyl-1,1'-biphenyl-4,4'-diamine
;
_journal_coeditor_code           BQ2132
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1224
_journal_paper_doi               10.1107/S1600536809016389
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C36 H28 N2'
_chemical_formula_moiety         'C36 H28 N2'
_chemical_formula_sum            'C36 H28 N2'
_chemical_formula_weight         488.63
_chemical_melting_point          400
_chemical_name_systematic
;
<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetraphenyl-1,1'-biphenyl-4,4'-diamine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.0521(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   9.6846(2)
_cell_length_b                   14.2661(4)
_cell_length_c                   9.7946(2)
_cell_measurement_reflns_used    9402
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      4.7
_cell_volume                     1293.75(5)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2007)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14609
_diffrn_reflns_theta_full        68.19
_diffrn_reflns_theta_max         68.19
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       0.0044(7)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2362
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0708P)^2^+0.1003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                1956
_reflns_number_total             2362
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            bq2132.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2221919
_cod_database_fobs_code          2221919