Information card for entry 4346689

Structure parameters

• Formula: C H8 B N
• Calculated formula: C H8 B N
• SMILES: [NH3][BH2]C
• Title of publication: B-Methylated Amine-Boranes: Substituent Redistribution, Catalytic Dehydrogenation, and Facile Metal-Free Hydrogen Transfer Reactions.
• Authors of publication: Stubbs, Naomi E.; Schäfer, André; Robertson, Alasdair P. M.; Leitao, Erin M.; Jurca, Titel; Sparkes, Hazel A.; Woodall, Christopher H.; Haddow, Mairi F.; Manners, Ian
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 22
• Pages of publication: 10878 - 10889
• a: 9.8 ± 0.0019 Å
• b: 13.708 ± 0.003 Å
• c: 5.1576 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 692.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No