3,3,4,4,5,5-Hexafluoro-1,2-bis(3-methylbenzo[<i>b</i>]-2-thienyl)cyclopentene
Sun, Fan; Zhang, Fushi; Wang, Ruji; Zhao, Fuqun; Pu, Shouzhi; Acta Crystallographica Section E 59 (2003) o981–o982; doi:10.1107/S1600536803013126

data_2202980
_publ_section_title
3,3,4,4,5,5-Hexafluoro-1,2-bis(3-methylbenzo[<i>b</i>]-2-thienyl)cyclopentene
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o981
_journal_page_last               o982
_journal_paper_doi               10.1107/S1600536803013126
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C23 H14 F6 S2'
_chemical_formula_moiety         'C23 H14 F6 S2'
_chemical_formula_sum            'C23 H14 F6 S2'
_chemical_formula_weight         468.46
_chemical_melting_point          465
_chemical_name_common
;
1,2-bis(3-methylbenzothien-2-yl)perfluorocyclopentene
;
_chemical_name_systematic
;
3,3,4,4,5,5-Hexafluoro-1,2-bis(3-methylbenzo[b]-2-thienyl)cyclopentene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.653(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8350(18)
_cell_length_b                   9.3507(9)
_cell_length_c                   11.643(2)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.6
_cell_measurement_theta_min      3.8
_cell_volume                     2043.8(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2244
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.484
_refine_ls_extinction_coef       0.00043(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0614
_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^)+(0.001P)^2^+7P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                1198
_reflns_number_total             1644
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6092.cif
_cod_data_source_block           I
_cod_original_cell_volume        2043.8(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2202980
_cod_database_fobs_code          2202980