Information card for entry 4066808

Structure parameters

• Chemical name: 1,2,3,4,5-penta(methoxycarbonyl)-1'-(2,3,4,5-tetra(methoxycarbonyl)cyclopentadienyl)ruthenocene
• Formula: C35 H34 O20 Ru
• Calculated formula: C35 H34 O20 Ru
• SMILES: [Ru]12345678([c]9([c]1([c]2([c]3([c]49C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)[c]1([cH]5[cH]6[cH]7[cH]81)C1=C(C(=C(C1(C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC
• 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: 21.311 ± 0.004 Å
• b: 14.095 ± 0.003 Å
• c: 12.489 ± 0.003 Å
• α: 90°
• β: 91.66 ± 0.019°
• γ: 90°
• Cell volume: 3749.9 ± 1.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No