(<i>E</i>)-1-(4-Bromophenyl)-2-(4-<i>tert</i>-butylphenyl)-1-phenylethene
Kim, Chul-Bae; Cho, Chul-Hee; Chai, Kyu Yun; Park, Kwangyong; Acta Crystallographica Section E 64 (2008) o457–o457; doi:10.1107/S1600536808000998

data_2217670
_publ_section_title
;
 (<i>E</i>)-1-(4-Bromophenyl)-2-(4-<i>tert</i>-butylphenyl)-1-phenylethene
;
_journal_coeditor_code           TK2234
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o457
_journal_page_last               o457
_journal_paper_doi               10.1107/S1600536808000998
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C24 H23 Br'
_chemical_formula_moiety         'C24 H23 Br'
_chemical_formula_sum            'C24 H23 Br'
_chemical_formula_weight         391.33
_chemical_name_systematic
;
(E)-1-(4-Bromophenyl)-2-(4-tert-butylphenyl)-1-phenylethene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.415(3)
_cell_angle_beta                 94.570(3)
_cell_angle_gamma                105.402(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2950(4)
_cell_length_b                   10.8173(5)
_cell_length_c                   13.0447(6)
_cell_measurement_reflns_used    17917
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      1.7
_cell_volume                     1021.47(9)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Bruker SMART CCD area-detector'
_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  0.052
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17917
_diffrn_reflns_theta_full        26.2
_diffrn_reflns_theta_max         26.2
_diffrn_reflns_theta_min         1.7
_exptl_absorpt_coefficient_mu    2.015
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       0.025(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4046
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.116
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0939P)^2^+0.1263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.135
_refine_ls_wR_factor_ref         0.177
_reflns_number_gt                2070
_reflns_number_total             4046
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2234.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1021.47(8)
_cod_database_code               2217670
_cod_database_fobs_code          2217670