Synthesis, Structural, Spectral, and Photoswitchable Properties of cis- and trans-2,2,2',2'-Tetramethyl-1,1'-indanylindanes
Toshiaki Shimasaki; Shin-ichiro Kato; Teruo Shinmyozu; Journal of Organic Chemistry 72 (2007) 6251–6254; doi:10.1021/jo0701233

data_4024080
_publ_contact_author_address
;
Institute for Materials Chemistry and Engineering (IMCE),
6-10-1 Higashi-ku, Fukuoka 812-8581, Japan
;
_publ_contact_author_email       shinmyo@ms.ifoc.kyushu-u.ac.jp
_publ_contact_author_fax         '+81 92 642 2735'
_publ_contact_author_name        'Prof Teruo Shinmyozu'
_publ_contact_author_phone       '+81 92 642 2716'
_publ_section_title
;
 Synthesis, Structural, Spectral, and Photoswitchable Properties of
 cis- and trans-2,2,2',2'-Tetramethyl-1,1'-indanylindanes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6251
_journal_page_last               6254
_journal_paper_doi               10.1021/jo0701233
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C22 H22 Br2 '
_chemical_formula_sum            'C22 H22 Br2'
_chemical_formula_weight         446.22
_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
_cell_angle_alpha                104.91
_cell_angle_beta                 108.71
_cell_angle_gamma                110.08
_cell_formula_units_Z            2
_cell_length_a                   8.593
_cell_length_b                   11.344
_cell_length_c                   11.883
_cell_measurement_temperature    113(2)
_cell_volume                     938.4
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8534
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    8.639
_exptl_absorpt_correction_T_max  0.4787
_exptl_absorpt_correction_T_min  0.2769
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.857
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0648P)^2^+0.6052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                3728
_reflns_number_total             4209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0701233si20070114_063230_4.cif
_cod_data_source_block           cis-2(CCDC:625983)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C22 H22 Br2 '
_cod_database_code               4024080