Information card for entry 4116498

Structure parameters

• Formula: C30 H40 Ru2 S4 Ti2
• Calculated formula: C30 H40 Ru2 S4 Ti2
• SMILES: [Ru]123456([c]7([c]5([c]1([c]3([c]47C)C)C)C)C)[S]1[Ti]345789([cH]%10[cH]7[cH]3[cH]5[cH]4%10)[Ti]3457%101([cH]1[cH]4[cH]5[cH]7[cH]31)[S]2[Ru]1234([c]5([c]1([c]2([c]4([c]35C)C)C)C)C)([S]8%10)[S]69
• Title of publication: Electron-Deficient Early-Late Heterobimetallic Sulfido Clusters. Unusual Reactivities of Ti2Ru2S4 Cubane-Type Clusters with Four Cyclopentadienyl Coligands
• Authors of publication: Shin-ichiro Kabashima; Shigeki Kuwata; Masanobu Hidai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 7837 - 7845
• a: 16.799 ± 0.001 Å
• b: 19.335 ± 0.002 Å
• c: 10.035 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3259.5 ± 0.5 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0
• Residual factor for significantly intense reflections: 0
• Weighted residual factors for significantly intense reflections: 0
• Weighted residual factors for all reflections included in the refinement: 0.024
• Goodness-of-fit parameter for all reflections included in the refinement: 2.704
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No