Information card for entry 4329862

Structure parameters

• Formula: C8 H9 B F5 N S
• Calculated formula: C8 H9 B F5 N S
• SMILES: [BH2]([NH](C)C)Sc1c(c(c(c(c1F)F)F)F)F
• 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: 5.4531 ± 0.0012 Å
• b: 10.225 ± 0.002 Å
• c: 10.23 ± 0.002 Å
• α: 108.206 ± 0.006°
• β: 98.613 ± 0.007°
• γ: 96.804 ± 0.007°
• Cell volume: 527.38 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No