Information card for entry 7037105

Structure parameters

• Formula: C42 H57 B2 Bi N2 O3
• Calculated formula: C42 H57 B2 Bi N2 O3
• Title of publication: 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.
• Authors of publication: Fanfrlík, Jindřich; Sedlak, Robert; Pecina, Adam; Rulíšek, Lubomír; Dostál, Libor; Moncóľ, Ján; Růžička, Aleš; Hobza, Pavel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 45
• Journal issue: 2
• Pages of publication: 462 - 465
• a: 21.483 ± 0.002 Å
• b: 21.483 ± 0.0018 Å
• c: 19.004 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8770.7 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 84
• Hermann-Mauguin space group symbol: P 42/m
• Hall space group symbol: -P 4c
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No