Information card for entry 2006532

Structure parameters

• Chemical name: carbonylchloro(η^5^-cyclopentadienyl)(1-ethoxybutylidene)ruthenium
• Formula: C12 H17 Cl O2 Ru
• Calculated formula: C12 H17 Cl O2 Ru
• SMILES: [Ru]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)(C#[O])C(OCC)CCC.[Cl-]
• Title of publication: Carbonylchloro(η^5^-cyclopentadienyl)(1-ethoxybutylidene)ruthenium
• Authors of publication: Abboud, Khalil A.; Yin, Jianguo; Jones, William, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 9
• Pages of publication: IUC9700011
• a: 6.979 ± 0.001 Å
• b: 15.649 ± 0.002 Å
• c: 12.515 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1366.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for all reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.0523
• Goodness-of-fit parameter for all reflections: 1.012
• Goodness-of-fit parameter for significantly intense reflections: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No