Information card for entry 4064888

Structure parameters

• Common name: [Ru(Cp*){1,2-C5H3(CO)2-1,2-C5H3)}Fe(Cp)]
• Chemical name: [Ru(Cp*){m2-h5:h5-1,2-C5H3(CO)2-1,2-C5H3)}Fe(Cp)]
• Formula: C27 H26 Fe O2 Ru
• Calculated formula: C27 H26 Fe O2 Ru
• SMILES: [Ru]12345678([c]9%10[cH]1[cH]2[cH]3[c]49C(=O)[c]12[cH]3[Fe]49%11%12%13%141([cH]3[cH]4[c]29C%10=O)[cH]1[cH]%11[cH]%12[cH]%13[cH]%141)[c]1([c]5([c]6([c]7([c]81C)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: 7.3554 ± 0.0003 Å
• b: 11.1759 ± 0.0005 Å
• c: 12.9896 ± 0.0005 Å
• α: 90°
• β: 92.167 ± 0.002°
• γ: 90°
• Cell volume: 1067.02 ± 0.08 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1958
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No