4,4'-Bithiazole-based tetraarylenes: new photochromes with unique photoreactive patterns
Gildas Gavrel; Pei Yu; Anne Leaustic; Regis Guillot; Remi Metivier; Keitaro Nakatani; Chem.Commun. 48 (2012) 10111–; doi:10.1039/c2cc35587f

data_7108426
_publ_section_title
;
 4,4'-Bithiazole-based tetraarylenes: new photochromes with unique
 photoreactive patterns
;
_journal_name_full               Chem.Commun.
_journal_page_first              10111
_journal_paper_doi               10.1039/c2cc35587f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C37 H25 N5 O S3'
_chemical_formula_sum            'C37 H25 N5 O S3'
_chemical_formula_weight         651.83
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                93.571(3)
_cell_angle_beta                 106.219(3)
_cell_angle_gamma                112.544(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7383(15)
_cell_length_b                   11.8198(17)
_cell_length_c                   15.4915(19)
_cell_measurement_reflns_used    4295
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      23.12
_cell_measurement_theta_min      1.90
_cell_volume                     1552.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_sigmaI/netI    0.1169
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25096
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.95
_diffrn_reflns_theta_min         1.90
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         10546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1596
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1125P)^2^+1.2929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2448
_reflns_number_gt                5644
_reflns_number_total             10546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35587f.txt
_cod_data_source_block           902GuillotICMMO
_cod_database_code               7108426