B2N2-Dibenzo[a,e]pentalenes: Effect of the BN Orientation Pattern on Antiaromaticity and Optoelectronic Properties.
Wang, Xiao-Ye; Narita, Akimitsu; Feng, Xinliang; Müllen, Klaus; Journal of the American Chemical Society 137 (2015) 7668–7671; doi:10.1021/jacs.5b05056

data_4123813
_publ_section_title
;
 B2N2-Dibenzo[a,e]pentalenes: Effect of the BN Orientation Pattern on
 Antiaromaticity and Optoelectronic Properties.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7668
_journal_page_last               7671
_journal_paper_doi               10.1021/jacs.5b05056
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C30 H30 B2 N2'
_chemical_formula_sum            'C30 H30 B2 N2'
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_diffrn_measurement_details      ' 1298 frames, detector distance = 40 mm'
_diffrn_measurement_device       '2-circle goniometer'
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.3291P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b05056_si_005.cif
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_cod_depositor_comments
'Adding full bibliography for 4123812--4123815.cif.'
_cod_original_cell_volume        1275.20(14)
_cod_database_code               4123813
_shelx_shelxl_version_number     2014/7
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