Information card for entry 4063768

Structure parameters

• Chemical name: ruthenocene carboxylic anhydride
• Formula: C22 H18 O3 Ru2
• Calculated formula: C22 H18 O3 Ru2
• SMILES: [Ru]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)OC(=O)[c]12[Ru]349%10%11%12%13([cH]1[cH]3[cH]4[cH]29)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Mono- and 1,1′-Disubstituted Organoruthenium Cyclopentadiene Complexes: Synthesis, Structural Characterization, and Antitumoral Evaluation
• Authors of publication: Micallef, Leanne S.; Loughrey, Bradley T.; Healy, Peter C.; Parsons, Peter G.; Williams, Michael L.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 1395
• a: 17.126 ± 0.005 Å
• b: 13.96 ± 0.004 Å
• c: 7.617 ± 0.0016 Å
• α: 90°
• β: 99.069 ± 0.019°
• γ: 90°
• Cell volume: 1798.3 ± 0.8 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No