Information card for entry 7010391

Structure parameters

• Formula: C77 H66 Co2 O4 P4 Ru Si
• Calculated formula: C77 H66 Co2 O4 P4 Ru Si
• SMILES: [Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)(C#C[C]56[Co]78([Co]5([P](C[P]7(c5ccccc5)c5ccccc5)(c5ccccc5)c5ccccc5)([C]=68[Si](C)(C)C)(C#[O])C#[O])(C#[O])C#[O])[cH]5[cH]4[cH]3[cH]2[cH]15
• Title of publication: Structural and electronic variations in cobalt‒alkyne clusters †
• Authors of publication: Snaith, Tom J.; Low, Paul J.; Rousseau, Roger; Puschmann, Horst; Howard, Judith A. K.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 3
• Pages of publication: 292
• a: 13.7464 ± 0.0007 Å
• b: 19.9035 ± 0.0006 Å
• c: 24.8998 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6812.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No