Synthesis and Characterization of Dibenzo[a,f]pentalene: Harmonization of the Antiaromatic and Singlet Biradical Character.
Konishi, Akihito; Okada, Yui; Nakano, Motohiro; Sugisaki, Kenji; Sato, Kazunobu; Takui, Takeji; Yasuda, Makoto; Journal of the American Chemical Society 139 (2017) 15284–15287; doi:10.1021/jacs.7b05709

data_4131477
_publ_section_title
;
 Synthesis and Characterization of Dibenzo[a,f]pentalene: Harmonization of
 the Antiaromatic and Singlet Biradical Character.
;
_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15284
_journal_page_last               15287
_journal_paper_doi               10.1021/jacs.7b05709
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C36 H34'
_chemical_formula_sum            'C36 H34'
_chemical_formula_weight         466.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.436(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   22.1584(8)
_cell_length_b                   8.1173(3)
_cell_length_c                   15.4040(5)
_cell_measurement_reflns_used    13120
_cell_measurement_temperature    123
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      3.02
_cell_volume                     2628.46(16)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22742
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         4.206
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.592
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     180
_refine_ls_number_reflns         1553
_refine_ls_R_factor_gt           0.0953
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    21540.2000    29973.5000    8762.7200
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                1389
_reflns_number_total             2404
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja7b05709_si_002.cif
_cod_data_source_block           YO160709
_cod_original_cell_volume        2628.47(16)
_cod_database_code               4131477