Information card for entry 4104383

Structure parameters

• Formula: C10 H16 B N Zr
• Calculated formula: C10 H16 B N Zr
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[ZrH]167892345([cH]2[cH]1[cH]6[cH]7[cH]82)[H][BH2][NH2]9
• Title of publication: Characterization of β-B-Agostic Isomers in Zirconocene Amidoborane Complexes
• Authors of publication: Taryn D. Forster; Heikki M. Tuononen; Masood Parvez; Roland Roesler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 6689 - 6691
• a: 7.984 ± 0.0005 Å
• b: 14.837 ± 0.0005 Å
• c: 10.305 ± 0.0005 Å
• α: 90 ± 0.003°
• β: 117.83 ± 0.003°
• γ: 90 ± 0.002°
• Cell volume: 1079.52 ± 0.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No