Information card for entry 4070861

Structure parameters

• Chemical name: [(eta6-benzonitrile)Ru(eta5-C5Me4CH2OH)]Cl
• Formula: C17 H20 Cl N O Ru
• Calculated formula: C17 H20 Cl N O Ru
• SMILES: [Ru]123456789([c]%10([cH]1[cH]2[cH]3[cH]4[cH]5%10)C#N)[c]1([c]6([c]7([c]8([c]91CO)C)C)C)C.[Cl-]
• Title of publication: [(η5-C5Me4CH2R)Ru(η6-arene)]+and [(η5-C5Me4CH2R)Ru(CH3CN)3]+Compounds Possessing Pendant Arms
• Authors of publication: Fairchild, Robert M.; Holman, K. Travis
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 8
• Pages of publication: 1823
• a: 17.5733 ± 0.0016 Å
• b: 8.3436 ± 0.0008 Å
• c: 13.953 ± 0.0013 Å
• α: 90°
• β: 126.871 ± 0.001°
• γ: 90°
• Cell volume: 1636.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No