Information card for entry 4133000

Structure parameters

• Formula: C9 H17 B N2 S
• Calculated formula: C9 H17 B N2 S
• SMILES: S=[B](C(C)(C)C)=C1N(C=CN1C)C
• Title of publication: A Boradiselenirane and a Boraditellurirane: Isolable Heavy Analogs of Dioxiranes and Dithiiranes.
• Authors of publication: Liu, Siyuan; Légaré, Marc-André; Hofmann, Alexander; Braunschweig, Holger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 36
• Pages of publication: 11223 - 11226
• a: 12.364 ± 0.003 Å
• b: 7.522 ± 0.003 Å
• c: 12.85 ± 0.003 Å
• α: 90°
• β: 109.438 ± 0.01°
• γ: 90°
• Cell volume: 1127 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No