Information card for entry 4133004

Structure parameters

• Formula: C9 H17 B N2 S2
• Calculated formula: C9 H17 B N2 S2
• SMILES: S1[B](=C2N(C=CN2C)C)(S1)C(C)(C)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: 6.4382 ± 0.002 Å
• b: 9.07 ± 0.003 Å
• c: 10.891 ± 0.003 Å
• α: 75.737 ± 0.008°
• β: 77.099 ± 0.008°
• γ: 74.734 ± 0.019°
• Cell volume: 586 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No