Information card for entry 7105189

Structure parameters

• Formula: C12 H9 B Cr N2 O5
• Calculated formula: C12 H9 B Cr N2 O5
• SMILES: [Cr](C#[O])(C#[O])(C#[O])(C#[O])(C#[O])C#[N]B1N(C=CC=C1)CC
• Title of publication: BN benzonitrile: an electron-deficient 1,2-dihydro-1,2-azaborine featuring linkage isomerism.
• Authors of publication: Marwitz, Adam J V; McClintock, Sean P; Zakharov, Lev N; Liu, Shih-Yuan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 5
• Pages of publication: 779 - 781
• a: 12.965 ± 0.002 Å
• b: 5.9808 ± 0.0009 Å
• c: 19.254 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1493 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No