Electrochiroptical response of a hexaarylethane derivative with a helical ??-skeleton: drastic UV???Vis and CD spectral changes upon electrolysis of 4???,5???-dibromodispiro[xanthene-9,9???(9???H,10???H)-phenanthrene-10???,9???-xanthene]
Suzuki, Takanori; Yamamoto, Rie; Higuchi, Hiroki; Hirota, Erika; Ohkita, Masakazu; Tsuji, Takashi; Journal of the Chemical Society, Perkin Transactions 2  (2002) 1937–; doi:10.1039/b204515j

data_7204448
_publ_section_title
;
 Electrochiroptical response of a hexaarylethane derivative with a
 helical ??-skeleton: drastic UV???Vis and CD spectral changes upon
 electrolysis of
 4???,5???-dibromodispiro[xanthene-9,9???(9???H,10???H)-phenanthrene-10???,9???-xanthene]
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1937
_journal_paper_doi               10.1039/b204515j
_journal_year                    2002
_chemical_formula_moiety         'C46 H40 Br2 O6 '
_chemical_formula_sum            'C46 H40 Br2 O6'
_chemical_formula_weight         848.63
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_date             'Tue Feb 12 15:51:58 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 113.459(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.614(2)
_cell_length_b                   9.8916(8)
_cell_length_c                   9.6740(4)
_cell_measurement_temperature    123.2
_cell_volume                     1897.3(2)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_measured_fraction_theta_full 0.9835
_diffrn_measured_fraction_theta_max 0.9835
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5256
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.193
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.38
_refine_ls_abs_structure_Flack   0.40(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     245
_refine_ls_number_reflns         1777
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.0029
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0412
_reflns_number_gt                1777
_reflns_number_total             2261
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b204515j.txt
_cod_data_source_block           1_3-butanediol_adduct_-150
_cod_original_formula_sum        'C46 H40 Br2 O6 '
_cod_database_code               7204448