Bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]amine
Wang, Limin; Wang, Shengpei; Liu, Shenggao; IUCrData 1 (2016) x160424–; doi:10.1107/S2414314616004247

data_1542932
_publ_section_title
;
 Bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]amine
;
_journal_coeditor_code           HB4027
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160424
_journal_paper_doi               10.1107/S2414314616004247
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C28 H43 N'
_chemical_formula_moiety         'C28 H43 N'
_chemical_formula_sum            'C28 H43 N'
_chemical_formula_weight         393.63
_chemical_name_systematic
;
Bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]amine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.261(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7676(16)
_cell_length_b                   13.1380(13)
_cell_length_c                   11.4852(11)
_cell_measurement_reflns_used    1946
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.655
_cell_measurement_theta_min      4.828
_cell_volume                     2546.0(4)
_computing_cell_refinement
;
SAINT (Bruker, 1999)
;
_computing_data_collection
;
SMART (Bruker, 1999)
;
_computing_data_reduction
;
SAINT (Bruker, 1999)
;
_computing_molecular_graphics
;
SHELXL97 (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14525
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 1999)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.123
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4735
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1465P)^2^+0.6321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2345
_refine_ls_wR_factor_ref         0.2683
_reflns_number_gt                2969
_reflns_number_total             4735
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb4027sup1.cif
_cod_data_source_block           I
_cod_database_code               1542932
_cod_database_fobs_code          1542932