Information card for entry 7011377

Structure parameters

• Formula: C54 H36 Fe2 O9 Ru3
• Calculated formula: C54 H36 Fe2 O9 Ru3
• SMILES: [Ru]12([Ru]34567([Ru]8(C#[O])(C#[O])(C#[O])[C]5(=[CH]4[C]23(C1=C(c1ccccc1)c1ccccc1)[CH]6=[C]78[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)(C#[O])C#[O])(C#[O])(C#[O])(C#[O])C#[O].c1ccccc1
• Title of publication: Some reactions of allenylidene-ruthenium cluster carbonyls with alkynes
• Authors of publication: Michael I. Bruce; Natasha N. Zaitseva; Brian W. Skelton; Allan H. White
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 8
• Pages of publication: 1678 - 1686
• a: 16.889 ± 0.0014 Å
• b: 18.235 ± 0.001 Å
• c: 15.578 ± 0.001 Å
• α: 90°
• β: 104.117 ± 0.002°
• γ: 90°
• Cell volume: 4652.7 ± 0.6 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 5
• 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: 0.065
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.04
• Goodness-of-fit parameter for all reflections: 1.018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No