Information card for entry 4066811

Structure parameters

• Chemical name: 1,2,3,4,5-penta(phenoxycarbonyl)ruthenocene
• Formula: C45 H30 O10 Ru
• Calculated formula: C45 H30 O10 Ru
• SMILES: [Ru]12345678([c]9([c]1([c]2([c]3([c]49C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• 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: 12.264 ± 0.004 Å
• b: 17.315 ± 0.004 Å
• c: 9.436 ± 0.003 Å
• α: 99.7 ± 0.02°
• β: 104.65 ± 0.02°
• γ: 78.2 ± 0.02°
• Cell volume: 1883.2 ± 1 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: 0.0565
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No