The Question of Aromaticity in Open-Shell Cations and Anions as Ion-Radical Offsprings of Polycyclic Aromatic and Antiaromatic Hydrocarbons
Sergiy V. Rosokha; Jay K. Kochi; Journal of Organic Chemistry 71 (2006) 9357–9365; doi:10.1021/jo061695a

data_4022144
_publ_section_title
;
 The Question of Aromaticity in Open-Shell Cations and Anions as
 Ion-Radical Offsprings of Polycyclic Aromatic and Antiaromatic Hydrocarbons
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9357
_journal_page_last               9365
_journal_paper_doi               10.1021/jo061695a
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety         'C20 H40 K O8, C10 H8'
_chemical_formula_sum            'C30 H48 K O8'
_chemical_formula_weight         575.78
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.20(8)
_cell_angle_beta                 106.50(5)
_cell_angle_gamma                113.31(8)
_cell_formula_units_Z            1
_cell_length_a                   8.134(6)
_cell_length_b                   9.116(8)
_cell_length_c                   12.165(11)
_cell_measurement_reflns_used    602
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.20
_cell_measurement_theta_min      2.75
_cell_volume                     772.9(11)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT & SADABS (Bruker, 2003)'
_computing_molecular_graphics    'XP (Bruker, 1999)'
_computing_publication_material  'SHELXL, XCIF (Bruker, 1999)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_method       'omega-scan, full sphere'
_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  0.143
_diffrn_reflns_av_sigmaI/netI    0.3221
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11162
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             311
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.698
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         4119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.698
_refine_ls_R_factor_all          0.2108
_refine_ls_R_factor_gt           0.0625
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                1273
_reflns_number_total             4119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo061695asi20060815_022927.cif
_cod_database_code               4022144