Information card for entry 4329865

Structure parameters

• Formula: C12 H20 B N S
• Calculated formula: C12 H20 B N S
• SMILES: S(BN(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: 11.3856 ± 0.0003 Å
• b: 8.6335 ± 0.0002 Å
• c: 14.3344 ± 0.0004 Å
• α: 90°
• β: 111.126 ± 0.001°
• γ: 90°
• Cell volume: 1314.34 ± 0.06 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: 0.038
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No