Information card for entry 4064886

Structure parameters

• Common name: [Ru{C5H3(CO)2O-1,2}(Cp*)]
• Chemical name: [Ru{C5H3(CO)2O-1,2}(Cp*)]
• Formula: C17 H18 O3 Ru
• Calculated formula: C17 H18 O3 Ru
• SMILES: [Ru]12345678([c]9%10[cH]1[cH]2[cH]3[c]49C(=O)OC%10=O)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C
• Title of publication: Ruthenocene 1,2-Dicarboxylic Acid, Carboxylic Anhydride, and Acid Chloride: A Facile Route to Metallocene-Fused Acenequinones
• Authors of publication: Pokharel, Uttam Raj; Selegue, John P.; Parkin, Sean
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 12
• Pages of publication: 3254
• a: 9.2355 ± 0.0018 Å
• b: 25.569 ± 0.005 Å
• c: 12.611 ± 0.003 Å
• α: 90°
• β: 98.75 ± 0.03°
• γ: 90°
• Cell volume: 2943.3 ± 1.1 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No