1,3,5-Tris(<i>p</i>-bromophenyl)benzene
Lianne M. C. Beltran; Chunming Cui; Dennis H. Leung; Jide Xu; Frederick J. Hollander; Acta Crystallographica Section E 58 (2002) o782–o783; doi:10.1107/S1600536802010401

data_2201430
_publ_section_title
;
 1,3,5-Tris(<i>p</i>-bromophenyl)benzene
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o782
_journal_page_last               o783
_journal_paper_doi               10.1107/S1600536802010401
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C24 H15 Br3'
_chemical_formula_moiety         'C24 H15 Br3'
_chemical_formula_sum            'C24 H15 Br3'
_chemical_formula_weight         543.09
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   14.4165(3)
_cell_length_b                   18.9655(4)
_cell_length_c                   21.9088(2)
_cell_measurement_reflns_used    6200
_cell_measurement_temperature    136(2)
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      1.75
_cell_volume                     5990.22(19)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  'XL in SHELXTL'
_computing_structure_solution    'XS in SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      136(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       \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  0.0899
_diffrn_reflns_av_sigmaI/netI    0.1238
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26670
_diffrn_reflns_theta_full        24.68
_diffrn_reflns_theta_max         24.68
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    6.067
_exptl_absorpt_correction_T_max  0.6692
_exptl_absorpt_correction_T_min  0.2124
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(XPREP; Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.558
_refine_ls_abs_structure_details
'Flack (1983), 4135 Friedel pairs [Please check]'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.742
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         9744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.742
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.02P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                6390
_reflns_number_total             9744
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6114.cif
_cod_data_source_block           I
_cod_database_code               2201430
_cod_database_fobs_code          2201430