Information card for entry 4070860

Structure parameters

• Chemical name: [(eta6-benzoic acid)Ru(eta5-C5Me4CH2OH)]Cl
• Formula: C17 H21 Cl O3 Ru
• Calculated formula: C17 H21 Cl O3 Ru
• SMILES: [Ru]123456789([c]%10([c]2([c]8([c]3([c]1%10C)C)CO)C)C)[cH]1[cH]4[cH]6[cH]9[cH]7[c]51C(=O)O.[Cl-].[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: 30.227 ± 0.002 Å
• b: 7.0623 ± 0.0006 Å
• c: 15.8241 ± 0.0013 Å
• α: 90°
• β: 104.403 ± 0.001°
• γ: 90°
• Cell volume: 3271.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No