1,2-Bis[5-(9-ethyl-9<i>H</i>-carbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopentene
Kubono, Koji; Synmyouzu, Teruo; Goto, Kenta; Tsujioka, Tsuyoshi; Tani, Keita; Acta Crystallographica Section E 67 (2011) o2194–; doi:10.1107/S1600536811029539

data_2231030
_publ_section_title
;
 1,2-Bis[5-(9-ethyl-9<i>H</i>-carbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopentene
;
_journal_coeditor_code           BV2188
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2194
_journal_paper_doi               10.1107/S1600536811029539
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C43 H32 F6 N2 S2'
_chemical_formula_moiety         'C43 H32 F6 N2 S2'
_chemical_formula_sum            'C43 H32 F6 N2 S2'
_chemical_formula_weight         754.85
_chemical_name_systematic
;
1,2-Bis[5-(9-ethyl-9<i>H</i>-carbazol-3-yl)-2-methylthiophen-3-yl]-
3,3,4,4,5,5-hexafluorocyclopentene
;
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.798(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.6687(7)
_cell_length_b                   17.0977(8)
_cell_length_c                   14.0017(7)
_cell_measurement_reflns_used    36134
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.0
_cell_volume                     3493.7(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 5.00
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40777
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    1.965
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560.00
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6393
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0796P)^2^+3.7293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                5482
_reflns_number_total             6393
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            bv2188.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231030
_cod_database_fobs_code          2231030