Crystal structure of bis(4-(2-phenylpropan-2-yl)phenyl)amine, C30H31N
Wang, Limin; Wang, Shengpei; Liu, Shenggao; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 1089–1090; doi:10.1515/ncrs-2016-0070

data_8107109
_publ_section_title
;
 Crystal structure of bis(4-(2-phenylpropan-2-yl)phenyl)amine, C30H31N
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1089
_journal_page_last               1090
_journal_paper_doi               10.1515/ncrs-2016-0070
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C30 H31 N'
_chemical_formula_sum            'C30 H31 N'
_chemical_formula_weight         405.56
_chemical_name_systematic
;
Bis(4--(2--phenylpentan--2--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
_cell_angle_alpha                81.273(2)
_cell_angle_beta                 72.201(2)
_cell_angle_gamma                82.271(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9828(11)
_cell_length_b                   10.1648(12)
_cell_length_c                   13.2961(15)
_cell_measurement_reflns_used    1963
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      2.45
_cell_volume                     1137.5(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11748
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.733
_diffrn_reflns_theta_min         1.620
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         6987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0683P)^2^+0.0120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1545
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4342
_reflns_number_total             6987
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            suppl_ncrs-2016-0070_suppl.cif
_cod_data_source_block           1
_cod_database_code               8107109
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.981