Crystal structure of (<i>E</i>)-1-(4-<i>tert</i>-butylphenyl)-2-(4-iodophenyl)ethene
Chen, Zhiwei; Moxey, Graeme J.; Acta Crystallographica Section E 71 (2015) o309–o310; doi:10.1107/S2056989015007185

data_2240642
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-1-(4-<i>tert</i>-butylphenyl)-2-(4-iodophenyl)ethene
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o309
_journal_page_last               o310
_journal_paper_doi               10.1107/S2056989015007185
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C18 H19 I'
_chemical_formula_moiety         'C18 H19 I'
_chemical_formula_sum            'C18 H19 I'
_chemical_formula_weight         362.23
_chemical_name_systematic
;
(<i>E</i>)-1-(4-<i>tert</i>-Butylphenyl)-2-(4-iodophenyl)ethene
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.5385(9)
_cell_length_b                   6.10513(15)
_cell_length_c                   15.8615(3)
_cell_measurement_reflns_used    4062
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      71.6510
_cell_measurement_theta_min      2.7340
_cell_volume                     3150.92(13)
_computing_cell_refinement
;
CrysAlis Pro (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis Pro (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis Pro (Agilent, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150.0(10)
_diffrn_detector_area_resol_mean 8.1297
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, EosS2)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            10293
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.248
_diffrn_reflns_theta_min         3.892
_exptl_absorpt_coefficient_mu    15.825
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       needle
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.1586
_exptl_crystal_size_mid          0.0536
_exptl_crystal_size_min          0.0221
_refine_diff_density_max         2.086
_refine_diff_density_min         -1.306
_refine_ls_abs_structure_details
;
Flack (1983), 570 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.48(2)
_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     350
_refine_ls_number_reflns         3770
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0776P)^2^+7.7934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                3559
_reflns_number_total             3770
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5108sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        3150.91(14)
_cod_database_code               2240642
_shelx_hkl_checksum              19039
_shelx_res_checksum              90362
_cod_database_fobs_code 2240642