Information card for entry 1543431

Structure parameters

• Formula: C2 H11 B10 N O2
• Calculated formula: C2 H9 B10 N O2
• SMILES: N(=O)(=O)[B]1234[CH]567[CH]891[BH]1%107[BH]7%116[BH]625[BH]254[BH]438[BH]39%10[BH]81%11[BH]762[BH]5438
• Title of publication: [3-N2-o-C2B10H11][BF4]: a useful synthon for multiple cage boron functionalizations of o-carborane
• Authors of publication: Zhao, Da; Xie, Zuowei
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 5635
• a: 9.8848 ± 0.001 Å
• b: 9.8277 ± 0.001 Å
• c: 20.924 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2032.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1837
• Weighted residual factors for all reflections included in the refinement: 0.214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No