Information card for entry 4078905

Structure parameters

• Formula: C17 H27 Nb O Si2
• Calculated formula: C17 H27 Nb O Si2
• SMILES: [NbH]12345678([c]9([Si](C)(C)C)[cH]1[cH]2[cH]3[cH]49)([c]1([cH]8[cH]7[cH]6[cH]51)[Si](C)(C)C)C#[O]
• Title of publication: Experimental and Theoretical Studies of the Hydrogenation of α,β-Unsaturated Acids by an 18eHydride Carbonylniobocene Complex
• Authors of publication: Antiñolo, Antonio; Dorani, Khédidja; García-Yuste, Santiago; López-Solera, Isabel; Otero, Antonio; Tercero-Morales, María Teresa; Kovács, Gábor; Ujaque, Gregori; Lledós, Agustí
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 14
• Pages of publication: 5177
• a: 12.1324 ± 0.0012 Å
• b: 12.8187 ± 0.0015 Å
• c: 12.7936 ± 0.0015 Å
• α: 90°
• β: 97.575 ± 0.003°
• γ: 90°
• Cell volume: 1972.3 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0483
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No