The non-planarity of the benzene molecule in the X-ray structure of the chelated bismuth(iii) heteroboroxine complex is not supported by quantum mechanical calculations.
Fanfrlík, Jindřich; Sedlak, Robert; Pecina, Adam; Rulíšek, Lubomír; Dostál, Libor; Moncóľ, Ján; Růžička, Aleš; Hobza, Pavel; Dalton transactions (Cambridge, England : 2003) 45 (2015) 462–465; doi:10.1039/c5dt04381f

data_7037105
_publ_section_title
;
 The non-planarity of the benzene molecule in the X-ray structure of the
 chelated bismuth(iii) heteroboroxine complex is not supported by quantum
 mechanical calculations.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
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_journal_page_last               465
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_journal_year                    2015
_chemical_formula_sum            'C42 H57 B2 Bi N2 O3'
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2015-07-22 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
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;
Gaussian integration (Coppens, 1970)
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'w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+60.4559P] where P=(Fo^2^+2Fc^2^)/3'
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