Information card for entry 4070863

Structure parameters

• Chemical name: [(eta6-benzene)Ru(eta5-C5Me4CH2OCH3)]Cl
• Formula: C17 H26 Cl2 O2 Ru
• Calculated formula: C17 H26 Cl2 O2 Ru
• SMILES: [Ru]123456789([cH]%10[cH]5[cH]4[cH]3[cH]2[cH]1%10)[c]1([c]6([c]7([c]8([c]91C)C)C)C)COC.[Cl-].[Cl-].O
• 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: 21.1522 ± 0.0007 Å
• b: 21.1522 ± 0.0007 Å
• c: 8.4509 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3781.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No