Bisarylindenols: fixation of conformation leads to exceptional properties of photochromism based on 6pi-electrocyclization
Hatsune Ogawa; Kazuya Takagi; Takashi Ubukata; Akiko Okamoto; Noriyuki Yonezawa; Stephanie Delbaere; Yasushi Yokoyama; Chem.Commun. 48 (2012) 11838–; doi:10.1039/c2cc35793c

data_7108643
_publ_section_title
;
 Bisarylindenols: fixation of conformation leads to exceptional properties
 of photochromism based on 6pi-electrocyclization
;
_journal_name_full               Chem.Commun.
_journal_page_first              11838
_journal_paper_doi               10.1039/c2cc35793c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C35 H26 N2 O S2, C H Cl3'
_chemical_formula_sum            'C36 H27 Cl3 N2 O S2'
_chemical_formula_weight         674.07
_chemical_name_systematic
;
2,3-bis(5-methyl-2-phenyl-4-thiazolyl)-1-phenylinden-1-ol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.099(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4711(2)
_cell_length_b                   28.8500(5)
_cell_length_c                   7.69730(10)
_cell_measurement_reflns_used    50965
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.27
_cell_measurement_theta_min      3.06
_cell_volume                     3208.86(8)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, 2009)'
_computing_data_reduction        'RAPID AUTO'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            57196
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    4.059
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.217
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.00075(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0797P)^2^+2.1419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                5332
_reflns_number_total             5867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35793c.txt
_cod_data_source_block           I
_cod_database_code               7108643