1,2-Bis[2-<i>n</i>-butyl-5-(2,2-dicyanovinyl)-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene: a new photochromic diarylethene compound
Zheng, Chun-Hong; Pu, Shou-Zhi; Le, Zhang-Gao; Luo, Ming-Biao; Huang, De-Chao; Acta Crystallographica Section E 63 (2007) o2578–o2578; doi:10.1107/S1600536807018909

data_2213321
_publ_section_title
;1,2-Bis[2-<i>n</i>-butyl-5-(2,2-dicyanovinyl)-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene:
 a new photochromic diarylethene compound
;
_journal_coeditor_code           GK2066
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2578
_journal_page_last               o2578
_journal_paper_doi               10.1107/S1600536807018909
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C29 H22 F6 N4 S2'
_chemical_formula_moiety         'C29 H22 F6 N4 S2'
_chemical_formula_sum            'C29 H22 F6 N4 S2'
_chemical_formula_weight         604.63
_chemical_melting_point          403
_chemical_name_systematic
;
1,2-Bis[5-(2,2-dicyanovinyl)-2-<i>n</i>-butyl-3-thienyl]-3,3,4,4,5,5-
hexafluorocyclopent-1-ene
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.801(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.8617(17)
_cell_length_b                   8.9036(7)
_cell_length_c                   31.734(3)
_cell_measurement_reflns_used    4441
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.41
_cell_measurement_theta_min      2.30
_cell_volume                     5891.5(9)
_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      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX2 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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            21870
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.9604
_exptl_absorpt_correction_T_min  0.9067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.046P)^2^+3.9867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                3854
_reflns_number_total             5473
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2066.cif
_cod_data_source_block           Ia
_cod_original_cell_volume        5891.4(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213321
_cod_database_fobs_code          2213321