One-Electron Oxidation of an Organic Molecule by B(C6F5)3; Isolation and Structures of Stable Non-para-substituted Triarylamine Cation Radical and Bis(triarylamine) Dication Diradicaloid
Xin Zheng; Xingyong Wang; Yunfan Qiu; Yuantao Li; Chenkun Zhou; Yunxia Sui; Yizhi Li; Jing Ma; Xinping Wang; Journal of the American Chemical Society 135 (2013) 14912–14915; doi:10.1021/ja407318h

data_4120915
_publ_section_title
;
 One-Electron Oxidation of an Organic Molecule by B(C6F5)3; Isolation and
 Structures of Stable Non-para-substituted Triarylamine Cation Radical and
 Bis(triarylamine) Dication Diradicaloid
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14912
_journal_page_last               14915
_journal_paper_doi               10.1021/ja407318h
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C16 Al F36 O4, 0.5(C54 H52 N2)'
_chemical_formula_sum            'C43 H26 Al F36 N O4'
_chemical_formula_weight         1331.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.474(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0371(10)
_cell_length_b                   17.1155(17)
_cell_length_c                   21.2159(15)
_cell_measurement_reflns_used    6687
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.34
_cell_volume                     4861.9(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36320
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.9520
_exptl_absorpt_correction_T_min  0.9395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_description       plate
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         8882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1493
_reflns_number_gt                5507
_reflns_number_total             8882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja407318h_si_003.cif
_cod_data_source_block           1
_cod_database_code               4120915