Information card for entry 4077922

Structure parameters

• Formula: C43 H42 Cl2 O5 P3 Ru3 S4
• Calculated formula: C43 H41 Cl2 O5 P3 Ru3 S4
• SMILES: [Ru]123([S]4[Ru]56([Ru]7([S]3CCC4)([S]5CCC[S]67)([P]1(c1occc1)c1occc1)C#[O])([P](C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O])C#[O].ClCCl
• Title of publication: Reactivity of Triruthenium Furyne and Thiophyne Clusters: Multiple Additions of Thiolato and Selenolato Ligands through Oxidative Addition of S‒H and Se‒H Bonds
• Authors of publication: Hossain, Md. Iqbal; Sikder, Md. Delwar H.; Ghosh, Shishir; Kabir, Shariff E.; Hogarth, Graeme; Salassa, Luca
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 7
• Pages of publication: 2546
• a: 16.5099 ± 0.0011 Å
• b: 15.184 ± 0.001 Å
• c: 18.735 ± 0.0012 Å
• α: 90°
• β: 102.05 ± 0.001°
• γ: 90°
• Cell volume: 4593.1 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.1398
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No