Crystal structure of tris[4-(naphthalen-1-yl)phenyl]amine
Yano, Masafumi; Kashiwagi, Yukiyasu; Inada, Yoshinori; Hayashi, Yuki; Mitsudo, Koichi; Kubono, Koji; Acta Crystallographica Section E 76 (2020) 1649–1652; doi:10.1107/S2056989020012529

data_2243595
_publ_section_title
;
 Crystal structure of tris[4-(naphthalen-1-yl)phenyl]amine
;
_journal_coeditor_code           IS5556
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1649
_journal_page_last               1652
_journal_paper_doi               10.1107/S2056989020012529
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C48 H33 N'
_chemical_formula_moiety         'C48 H33 N'
_chemical_formula_sum            'C48 H33 N'
_chemical_formula_weight         623.80
_chemical_name_systematic
;
Tris[4-(naphthalen-1-yl)phenyl]amine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                74.429(5)
_cell_angle_beta                 75.671(5)
_cell_angle_gamma                78.309(6)
_cell_formula_units_Z            2
_cell_length_a                   10.0952(4)
_cell_length_b                   13.0135(6)
_cell_length_c                   13.5643(5)
_cell_measurement_reflns_used    12529
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.11
_cell_volume                     1645.39(13)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020), publCIF (Westrip, 2010)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2016)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare, <i>et al.</i>, 1994)
;
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16018
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         2.105
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>ABSCOR</i>; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0463P)^2^+0.6997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                5597
_reflns_number_total             7480
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            is5556sup1.cif
_cod_data_source_block           I
_cod_database_code               2243595
_cod_database_fobs_code          2243595
_shelx_hkl_checksum              71035
_shelx_res_checksum              6050