Definitive Evidence for the Contribution of Biradical Character in a Closed-Shell Molecule, Derivative of 1,4-Bis-(4,5-diphenylimidazol-2-ylidene)cyclohexa-2,5-diene
Azusa Kikuchi; Fumiyasu Iwahori; Jiro Abe; Journal of the American Chemical Society 126 (2004) 6526–6527; doi:10.1021/ja049423h

data_4112616
_publ_section_title
;
 Definitive Evidence for the Contribution of Biradical Character in a
 Closed-Shell Molecule, Derivative of
 1,4-Bis-(4,5-diphenylimidazol-2-ylidene)cyclohexa-2,5-diene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6526
_journal_page_last               6527
_journal_paper_doi               10.1021/ja049423h
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C108 H76 F8 N8'
_chemical_formula_weight         1637.83
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.50(1)
_cell_angle_beta                 87.78(1)
_cell_angle_gamma                65.182(9)
_cell_formula_units_Z            1
_cell_length_a                   11.980(3)
_cell_length_b                   13.445(4)
_cell_length_c                   14.468(5)
_cell_measurement_reflns_used    7077
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      1.7
_cell_volume                     2112.6(11)
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_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
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_diffrn_measured_fraction_theta_full 0.8252
_diffrn_measured_fraction_theta_max 0.8252
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.026
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_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_theta_full        31.26
_diffrn_reflns_theta_max         31.26
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_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            Colorless
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_exptl_crystal_description       Prism
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_exptl_crystal_size_min          0.200
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_refine_diff_density_min         -0.31
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_refine_ls_hydrogen_treatment    noref
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_refine_ls_shift/su_max          0.0238
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.00800(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           tF-BDPI-2YD
_cod_original_cell_volume        2112.6(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C108 H76 F8 N8 '
_cod_database_code               4112616