Information card for entry 7011633

Structure parameters

• Formula: C100 H64 Cl4 N2 O24 P4 Ru10
• Calculated formula: C100 H64 Cl4 N2 O24 P4 Ru10
• SMILES: [Ru]12345([Ru]6789([Ru]%10%11%12%13%14%15%16([Ru]%17%18%19%20([Ru]%21%22%23%24([Ru]%25%26%27%28%291%10([Ru]26%11(C8=O)(C#[O])(C#[O])[C]59%15%28[Ru]37%12%25([Ru]%14%18%22%27(C%19=O)(C#[O])(C#[O])[C]%16%20%24%29[Ru]%13%17%21%26(C%23=O)(C#[O])C#[O])(C4=O)(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O].P(c1ccccc1)(c1ccccc1)(c1ccccc1)=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1.P(c1ccccc1)(c1ccccc1)(c1ccccc1)=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.ClCCl
• Title of publication: Synthesis of carbido and related derivatives from calcium carbide and ruthenium carbonyl clusters
• Authors of publication: Bruce, Michael I.; Zaitseva, Natasha N.; Skelton, Brian W.; White, Allan H.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 20
• Pages of publication: 3879
• a: 12.313 ± 0.001 Å
• b: 18.211 ± 0.002 Å
• c: 23.54 ± 0.002 Å
• α: 101.622 ± 0.002°
• β: 94.226 ± 0.002°
• γ: 94.918 ± 0.002°
• Cell volume: 5128.7 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections: 1.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No