Information card for entry 4066810

Structure parameters

• Chemical name: 1,2,3,4,5-ruthenocene-pentacarboxylic acid
• Formula: C15 H14 O12 Ru
• Calculated formula: C15 H14 O12 Ru
• SMILES: [Ru]12345678([c]9([c]1([c]2([c]3([c]49C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)[cH]1[cH]5[cH]6[cH]7[cH]81.O.O
• Title of publication: Synthesis, Spectroscopic Characterization, and Cytotoxic Evaluation of Pentasubstituted Ruthenocenyl Esters
• 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: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6237
• a: 8.527 ± 0.002 Å
• b: 8.7479 ± 0.0002 Å
• c: 12.457 ± 0.002 Å
• α: 95.51 ± 0.11°
• β: 102.35 ± 0.09°
• γ: 101.183 ± 0.016°
• Cell volume: 881.3 ± 0.5 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No