(<i>E</i>,<i>E</i>,<i>E</i>)-1,6-Bis(4-chlorophenyl)hexa-1,3,5-triene
Li, Zhiying; Acta Crystallographica Section E 69 (2013) o699–; doi:10.1107/S160053681300932X

data_2237842
_publ_section_title
;
 (<i>E</i>,<i>E</i>,<i>E</i>)-1,6-Bis(4-chlorophenyl)hexa-1,3,5-triene
;
_journal_coeditor_code           GO2085
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o699
_journal_paper_doi               10.1107/S160053681300932X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H14 Cl2'
_chemical_formula_moiety         'C18 H14 Cl2'
_chemical_formula_sum            'C18 H14 Cl2'
_chemical_formula_weight         301.19
_chemical_name_common
;
(<i>E</i>,<i>E</i>,<i>E</i>)-1,6-Bis(4-chlorophenyl)hexa-1,3,5-triene
;
_chemical_name_systematic
;
<i>trans</i>,<i>trans</i>,<i>trans</i>-1,6-Bis(4-chlorophenyl)hexa-1,3,5-triene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
;
Olex2 1.2
(compiled Dec  5 2012 16:20:19, GUI svn.r4385)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.810(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.6277(7)
_cell_length_b                   4.0784(2)
_cell_length_c                   12.1026(5)
_cell_measurement_reflns_used    971
_cell_measurement_temperature    290.51(10)
_cell_measurement_theta_max      28.5535
_cell_measurement_theta_min      3.3837
_cell_volume                     742.19(6)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
OLEX2 (Dolomanov <i>et al.</i>, 2009) and
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      290.51(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Eos)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0125
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2513
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.72
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+0.1061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                1214
_reflns_number_total             1560
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            go2085.cif
_cod_data_source_block           I
_cod_original_cell_volume        742.20(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237842
_cod_database_fobs_code          2237842