Information card for entry 4106462

Structure parameters

• Formula: C2 H14 B2 N2
• Calculated formula: C2 H14 B2 N2
• SMILES: [NH]([BH3])([BH2][NH2]C)C
• Title of publication: Catching the First Oligomerization Event in the Catalytic Formation of Polyaminoboranes: H3B.NMeHBH2.NMeH2 Bound to Iridium
• Authors of publication: Heather C. Johnson; Alasdair P. M. Robertson; Adrian B. Chaplin; Laura J. Sewell; Amber L. Thompson; Mairi F. Haddow; Ian Manners; Andrew S. Weller
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 11076 - 11079
• a: 8.7173 ± 0.0004 Å
• b: 8.5002 ± 0.0003 Å
• c: 9.0429 ± 0.0003 Å
• α: 90°
• β: 96.081 ± 0.002°
• γ: 90°
• Cell volume: 666.3 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.2593
• Weighted residual factors for all reflections included in the refinement: 0.2667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No