Information card for entry 4319822

Structure parameters

• Formula: C27 H28 Mo3 O5 Ru S5
• Calculated formula: C27 H28 Mo3 O5 Ru S5
• SMILES: [Mo]123456([S]7[Mo]89%10%11%12([S]%13[Mo]%14%15%16%17([S]1[Ru]7%13(C#[O])C#[O])([S]28)[cH]1[cH]%14[c]%15([cH]%16[cH]%171)C)[cH]1[c]9([cH]%10[cH]%11[cH]%121)C)[cH]1[cH]3[cH]4[cH]5[c]16C.S(=O)(=O)([O-])c1ccc(cc1)C
• Title of publication: Heterobimetallic, Cubane-like Mo3S4M' Cluster Cores Containing the Noble Metals M' = Ru, Os, Rh, Ir. Unprecedented Tri(μ-carbonyl) Bridge Between Ruthenium Atoms in [{(η5-Cp')3Mo3S4Ru}2(μ-CO)3]2+
• Authors of publication: Konrad Herbst; Magda Monari; Michael Brorson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2979 - 2985
• a: 10.812 ± 0.002 Å
• b: 10.868 ± 0.002 Å
• c: 15.158 ± 0.003 Å
• α: 73.09 ± 0.03°
• β: 69.75 ± 0.03°
• γ: 87.51 ± 0.03°
• Cell volume: 1595.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1548
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.798
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No