A perfluorocyclopentene dithienylethene based molecular switch: 1,2-bis[5-(4-ethynylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopentene
Vijay Mahadevan Iyer; Helen Stoeckli-Evans; Peter Belser; Acta Crystallographica Section E 62 (2006) o3942–o3943; doi:10.1107/S1600536806032545

data_2210211
_publ_section_title
;A perfluorocyclopentene dithienylethene based molecular switch:
 1,2-bis[5-(4-ethynylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopentene
;
_journal_coeditor_code           EZ2021
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3942
_journal_page_last               o3943
_journal_paper_doi               10.1107/S1600536806032545
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C31 H18 F6 S2'
_chemical_formula_moiety         'C31 H18 F6 S2'
_chemical_formula_sum            'C31 H18 F6 S2'
_chemical_formula_weight         568.57
_chemical_name_systematic
1,2-bis[5-(4-ethynylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexacyclopentene
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.337(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.7998(17)
_cell_length_b                   9.0730(5)
_cell_length_c                   10.7628(6)
_cell_measurement_reflns_used    18629
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      1.6
_cell_volume                     2574.5(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2004)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2004)'
_computing_molecular_graphics    'PLATON  (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       '\w and \f'
_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  0.107
_diffrn_reflns_av_sigmaI/netI    0.064
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18574
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.1
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_gt           0.048
_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^)+(0.0628P)^2^+0.7289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.123
_refine_ls_wR_factor_ref         0.129
_reflns_number_gt                3722
_reflns_number_total             4577
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2021.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210211
_cod_database_fobs_code          2210211