Information card for entry 4329863

Structure parameters

• Formula: C12 H22 B N S
• Calculated formula: C12 H22 B N S
• SMILES: S([BH2][NH](C(C)C)C(C)C)c1ccccc1
• Title of publication: Synthesis and the Thermal and Catalytic Dehydrogenation Reactions of Amine-Thioboranes
• Authors of publication: Alasdair P. M. Robertson; Mairi F. Haddow; Ian Manners
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8254 - 8264
• a: 8.5529 ± 0.0003 Å
• b: 11.7358 ± 0.0004 Å
• c: 13.604 ± 0.0004 Å
• α: 90°
• β: 98.082 ± 0.002°
• γ: 90°
• Cell volume: 1351.94 ± 0.08 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: 0.0361
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No