Singlet biradical character of phenalenyl-based Kekulé hydrocarbon with naphthoquinoid structure.
Kubo, Takashi; Shimizu, Akihiro; Uruichi, Mikio; Yakushi, Kyuya; Nakano, Masayoshi; Shiomi, Daisuke; Sato, Kazunobu; Takui, Takeji; Morita, Yasushi; Nakasuji, Kazuhiro; Organic letters 9 (2007) 81–84; doi:10.1021/ol062604z

data_1505239
_publ_section_title
;
 Singlet biradical character of phenalenyl-based Kekul\'e hydrocarbon with
 naphthoquinoid structure.
;
_journal_issue                   1
_journal_name_full               'Organic letters'
_journal_page_first              81
_journal_page_last               84
_journal_paper_doi               10.1021/ol062604z
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C68 H50, 2(C7 H8)'
_chemical_formula_sum            'C82 H66'
_chemical_formula_weight         1051.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.000(7)
_cell_angle_beta                 94.544(7)
_cell_angle_gamma                90.000(7)
_cell_formula_units_Z            2
_cell_length_a                   16.109(7)
_cell_length_b                   9.036(3)
_cell_length_c                   19.383(8)
_cell_measurement_reflns_used    1988
_cell_measurement_temperature    150.1
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.1
_cell_volume                     2812.5(19)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.9351
_diffrn_measured_fraction_theta_max 0.9351
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
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_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3823
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1841
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           BuPhNDPL
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