Axially and Helically Chiral Cationic Radical Bicarbazoles: SOMO-HOMO Level Inversion and Chirality Impact on the Stability of Mono- and Diradical Cations.
Kasemthaveechok, Sitthichok; Abella, Laura; Jean, Marion; Cordier, Marie; Roisnel, Thierry; Vanthuyne, Nicolas; Guizouarn, Thierry; Cador, Olivier; Autschbach, Jochen; Crassous, Jeanne; Favereau, Ludovic; Journal of the American Chemical Society 142 (2020) 20409–20418; doi:10.1021/jacs.0c08948

data_4135368
_publ_section_title
;
 Axially and Helically Chiral Cationic Radical Bicarbazoles: SOMO-HOMO
 Level Inversion and Chirality Impact on the Stability of Mono- and
 Diradical Cations.
;
_journal_issue                   48
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20409
_journal_page_last               20418
_journal_paper_doi               10.1021/jacs.0c08948
_journal_volume                  142
_journal_year                    2020
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C27 H20 N2 O2'
_chemical_formula_sum            'C27 H20 N2 O2'
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.302(6)
_cell_angle_gamma                90
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_cell_measurement_theta_min      3.0472
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_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
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'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
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_diffrn_detector                 '(CMOS) PHOTON 100'
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_diffrn_radiation_monochromator  'multilayer monochromator'
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_diffrn_reflns_limit_l_min       -10
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_diffrn_source_current           1.0
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_exptl_absorpt_coefficient_mu    0.089
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_min          0.075
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_refine_diff_density_min         -0.343
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         2216
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0912P)^2^+1.7207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1807
_reflns_number_total             2216
_reflns_threshold_expression     >2sigma(I)
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_cod_depositor_comments
'Adding full bibliography for 4135368--4135371.cif.'
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_cod_database_code               4135368
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