Information card for entry 7022758

Structure parameters

• Common name: 3
• Formula: C37 H63 B2 N3 O1.5
• Calculated formula: C31 H51 B2 N3
• SMILES: N1(C(N(C=C1)c1c(cccc1C(C)C)C(C)C)=[BH2][NH](C(C)(C)C)[BH3])c1c(cccc1C(C)C)C(C)C
• Title of publication: Metal-free dehydrogenation of amine-boranes by an N-heterocyclic carbene.
• Authors of publication: Sabourin, Kyle J.; Malcolm, Adam C.; McDonald, Robert; Ferguson, Michael J.; Rivard, Eric
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 13
• Pages of publication: 4625 - 4632
• a: 16.8935 ± 0.0005 Å
• b: 13.6955 ± 0.0004 Å
• c: 17.7459 ± 0.0005 Å
• α: 90°
• β: 107.438 ± 0.0018°
• γ: 90°
• Cell volume: 3917.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0503
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No