Information card for entry 4104384

Structure parameters

• Formula: C10 H15 B Cl N Zr
• Calculated formula: C10 H15 B Cl N Zr
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Zr]167892345([cH]2[cH]1[cH]6[cH]7[cH]82)([H][BH2][NH2]9)Cl
• 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: 8.1 ± 0.0004 Å
• b: 10.792 ± 0.0006 Å
• c: 15.087 ± 0.0006 Å
• α: 90°
• β: 119.12 ± 0.003°
• γ: 90°
• Cell volume: 1152.14 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0624
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No