A Stable Radical-Substituted Radical Cation with Strongly Ferromagnetic Interaction: Nitronyl Nitroxide-Substituted 5,10-Diphenyl-5,10-dihydrophenazine Radical Cation
Shinsuke Hiraoka; Toshihiro Okamoto; Masatoshi Kozaki; Daisuke Shiomi; Kazunobu Sato; Takeji Takui; Keiji Okada; Journal of the American Chemical Society 126 (2004) 58–59; doi:10.1021/ja0367748

data_4060201
_publ_contact_author_email       okadak@sci.osaka-cu.ac.jp
_publ_contact_author_fax         +81-6-6690-2709
_publ_contact_author_name        'Keiji Okada'
_publ_contact_author_phone       +81-6-6605-2568
_publ_section_title
;
A Stable Radical-Substituted Radical Cation with Strongly Ferromagnetic
Interaction: Nitronyl Nitroxide-Substituted
5,10-Diphenyl-5,10-dihydrophenazine Radical Cation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              58
_journal_page_last               59
_journal_paper_doi               10.1021/ja0367748
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C31 H29 N4 O2'
_chemical_formula_sum            'C31 H29 N4 O2'
_chemical_formula_weight         489.60
_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'
_cell_angle_alpha                90
_cell_angle_beta                 111.392(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.16(2)
_cell_length_b                   6.127(2)
_cell_length_c                   24.091(9)
_cell_measurement_reflns_used    6469
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     5106.8(32)
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9770
_diffrn_measured_fraction_theta_max 0.9770
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.088
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24768
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2072.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.46
_refine_ls_extinction_coef       601.7(12)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3517
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0020Fo^2^ + 1.0000\s^2^(Fo) + 0.0500]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                3456
_reflns_number_total             5732
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4060201