Information card for entry 4325127

Structure parameters

• Formula: C49 H47 B N2
• Calculated formula: C49 H47 B N2
• Title of publication: NHC-Stabilized 1-Hydro-1H-borole and Its Nondegenerate Sigmatropic Isomers
• Authors of publication: Holger Braunschweig; Ching-Wen Chiu; Thomas Kupfer; Krzysztof Radacki
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 4247 - 4249
• a: 9.8006 ± 0.0008 Å
• b: 18.2005 ± 0.0013 Å
• c: 21.5781 ± 0.0017 Å
• α: 90°
• β: 95.482 ± 0.004°
• γ: 90°
• Cell volume: 3831.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1029
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No