Information card for entry 7116898

Structure parameters

• Formula: C97 H40 O25 Ru3
• Calculated formula: C97 H40 O25 Ru3
• SMILES: [Ru]123([Ru]45([Ru]61(C17C85C54C43C32C61C1C26C3=C3C9=C4c4c5c5c%10c8c8C7=C7C=1c1c%11C2(c2c3c3C%129C9(c4c4c5C5%13c%10c%10c8C8%14C7(c1c1c7c%11c2c2c3c3c9c4c4C5(c5c%10c8c1c1c7c2c3c4c51)C%13(C(=O)OCC)C(=O)OCC)C%14(C(=O)OCC)C(=O)OCC)C%12(C(=O)OCC)C(=O)OCC)C6(C(=O)OCC)C(=O)OCC)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis and characterization of bis-triruthenium cluster derivatives of an all equatorial [60]fullerene tetramalonate
• Authors of publication: Chia-Hsiang Chen; Amineh Aghabali; Catalina Suarez; Marilyn M. Olmstead; Alan L. Balch; Luis Echegoyen
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 6489
• a: 22.538 ± 0.0011 Å
• b: 34.0435 ± 0.0015 Å
• c: 18.4298 ± 0.0008 Å
• α: 90°
• β: 92.787 ± 0.002°
• γ: 90°
• Cell volume: 14124 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.8266 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No