1-[5-(4-Chlorophenyl)-2-methyl-3-thienyl]-2-(2,5-dimethyl-3-thienyl)-3,3,4,4,5,5-hexafluorocyclopent-1-ene: a new photochromic diarylethene compound
Pu, Shou-Zhi; Zheng, Tong; Xu, Jing-Kun; Liu, Gang; Acta Crystallographica Section E 62 (2006) o3986–o3988; doi:10.1107/S1600536806031771

data_2210363
_publ_section_title
;1-[5-(4-Chlorophenyl)-2-methyl-3-thienyl]-2-(2,5-dimethyl-3-thienyl)-3,3,4,4,5,5-hexafluorocyclopent-1-ene:
 a new photochromic diarylethene compound
;
_journal_coeditor_code           OM2045
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3986
_journal_page_last               o3988
_journal_paper_doi               10.1107/S1600536806031771
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C22 H15 Cl F6 S2'
_chemical_formula_moiety         'C22 H15 Cl F6 S2'
_chemical_formula_sum            'C22 H15 Cl F6 S2'
_chemical_formula_weight         492.91
_chemical_melting_point          418
_chemical_name_systematic
;
1-[5-(4-Chlorophenyl)-2-methyl-3-thienyl]-2-(2,5-dimethyl-3-thienyl)-
3,3,4,4,5,5-hexafluorocyclopent-1-ene
;
_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                 98.243(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.232(3)
_cell_length_b                   9.0912(13)
_cell_length_c                   11.1534(17)
_cell_measurement_reflns_used    3265
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.21
_cell_measurement_theta_min      2.90
_cell_volume                     2130.6(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11640
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         0.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  0.9182
_exptl_absorpt_correction_T_min  0.9029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4337
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0534P)^2^+0.3854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                2721
_reflns_number_total             4337
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2045.cif
_cod_data_source_block           Ia
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210363
_cod_database_fobs_code          2210363