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_4024081
_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         'C24 H28 '
_chemical_formula_sum            'C24 H28'
_chemical_formula_weight         316.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.6777(15)
_cell_angle_beta                 97.2329(19)
_cell_angle_gamma                102.8273(11)
_cell_formula_units_Z            4
_cell_length_a                   9.5186(3)
_cell_length_b                   12.2793(4)
_cell_length_c                   16.6625(7)
_cell_measurement_temperature    113(2)
_cell_volume                     1851.35(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16558
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.9582
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         8290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0960P)^2^+0.1023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                6329
_reflns_number_total             8290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0701233si20070114_063230_5.cif
_cod_data_source_block           trans-8(CCDC:629939)
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-08-02
;
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C24 H28 '
_cod_database_code               4024081