Very Fast Electron Migrations within p-Doped Aromatic Cofacial Arrays Leading to Three-Dimensional (Toroidal) π-Delocalization
Sergiy V. Rosokha; Ivan S. Neretin; Duoli Sun; Jay K. Kochi; Journal of the American Chemical Society 128 (2006) 9394–9407; doi:10.1021/ja060393n

data_4110713
_publ_section_title
;
 Very Fast Electron Migrations within p-Doped Aromatic Cofacial Arrays
 Leading to Three-Dimensional (Toroidal) \p-Delocalization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9394
_journal_page_last               9407
_journal_paper_doi               10.1021/ja060393n
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C126 H135 N6 O12, 4(C2 H3 N)'
_chemical_formula_sum            'C134 H147 N10 O12'
_chemical_formula_weight         2089.62
_chemical_name_systematic
; 
 Hexakis(N-3,6-di-n-butoxylcarbazolyl)benzene, acetonitrile solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.055(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.292(2)
_cell_length_b                   16.3439(9)
_cell_length_c                   40.408(2)
_cell_measurement_reflns_used    7258
_cell_measurement_temperature    173(2)
_cell_volume                     24217(2)
_computing_cell_refinement       'SAINT V6.28 (BrukerAXS, 1997-2001)'
_computing_data_collection       'SMART V5.630 (BrukerAXS, 1997-2001)'
_computing_data_reduction        'SAINT & SADABS V2.06 (Sheldrick, 2000)'
_computing_molecular_graphics    'XP V5.06 (BrukerAXS, 1997-99)'
_computing_publication_material  'SHELXL-93, XCIF V5.05 (BrukerAXS, 1997-99)'
_computing_structure_refinement  'SHELXTL v. 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL v. 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1352
_diffrn_reflns_av_sigmaI/netI    0.1500
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            127408
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_description       needle
_exptl_crystal_F_000             8936
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1479
_refine_ls_number_reflns         21413
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.1523
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          2.698
_refine_ls_shift/su_mean         0.054
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1022P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1768
_reflns_number_gt                8870
_reflns_number_total             21554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja060393nsi20060118_014757.cif
_cod_data_source_block           sun3a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4110713