Full-Color Photochromism of a Fused Dithienylethene Trimer
Kenji Higashiguchi; Kenji Matsuda; Naoki Tanifuji; Masahiro Irie; Journal of the American Chemical Society 127 (2005) 8922–8923; doi:10.1021/ja051467i

data_4111776
_publ_contact_author_address
;
Department of Chemistry and Biochemistry,
Graduate School of Engineering,
Kyushu University, 6-10-1 Hakozaki,
Higashi-ku, Fukuoka, 812-8581, Japan
;
_publ_contact_author_email       ' irie@cstf.kyushu-u.ac.jp '
_publ_contact_author_fax         ' 81(92)6424132 '
_publ_contact_author_name        'Prof Masahiro Irie'
_publ_contact_author_phone       ' 81(92)6423568 '
_publ_section_title
;
 Full-Color Photochromism of a Fused Dithienylethene Trimer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8922
_journal_page_last               8923
_journal_paper_doi               10.1021/ja051467i
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C45 H30 F18 S4'
_chemical_formula_weight         1040.93
_chemical_melting_point          167.5(5)
_chemical_name_common            trimer
_chemical_name_systematic
; 
 1-(5-(2-(3,5-dimethyl-2-thienyl)hexafluorocyclopententen-
 1-yl)-2,4-dimethyl-3-thienyl)-2-(5-(2-(2,4-dimethyl-5-
 phenyl-3-thienyl)hexafluorocyclopentene-1-yl)-2,4-dimethyl-
 3-thienyl)hexafluorocyclopentene 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.164(3)
_cell_angle_beta                 87.914(3)
_cell_angle_gamma                73.491(3)
_cell_formula_units_Z            2
_cell_length_a                   10.420(2)
_cell_length_b                   11.869(2)
_cell_length_c                   18.348(4)
_cell_measurement_temperature    153(2)
_cell_volume                     2174.2(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17240
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        3.6
_diffrn_standards_interval_time  1448
_diffrn_standards_number         59
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.9677
_exptl_absorpt_correction_T_min  0.9074
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 The empirical absorption correction was performed by SADABS program
 (Bruker SHELXTL package) using the value mu*t = 0.157.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0639
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2417
_reflns_number_gt                5466
_reflns_number_total             8763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja051467isi20050316_084648.cif
_cod_data_source_block           trimer
_cod_database_code               4111776