Information card for entry 4329866

Structure parameters

• Formula: C7 H12 B N S
• Calculated formula: C7 H12 B N S
• SMILES: [BH2]([NH2]C)Sc1ccccc1
• 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: 8.8514 ± 0.0002 Å
• b: 9.8373 ± 0.0002 Å
• c: 19.8811 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1731.12 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No