Information card for entry 7025729

Structure parameters

• Formula: C72 H48 Cl4 Co6 O16 P4
• Calculated formula: C72 H48 Cl4 Co6 O16 P4
• SMILES: C1[P]([Co]23(C4(C(=O)C#CC(=O)C56[Co]78([P](C[P]([Co]57(C#[O])(C#[O])[Co]68(C#[O])(C#[O])C#[O])(c5ccccc5)c5ccccc5)(c5ccccc5)c5ccccc5)(C#[O])C#[O])[Co]2([P]1(c1ccccc1)c1ccccc1)(C#[O])(C#[O])[Co]34(C#[O])(C#[O])C#[O])(C#[O])C#[O])(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Conversion of C[triple bond]C to CO in alkynyl-metal complexes: oxidation of carbon chains capped by carbon-tricobalt clusters.
• Authors of publication: Bruce, Michael I.; Humphrey, Paul A.; Zaitseva, Natasha N.; Nicholson, Brian K.; Skelton, Brian W.; White, Allan H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 37
• Pages of publication: 8801 - 8811
• a: 13.1351 ± 0.0011 Å
• b: 22.3563 ± 0.0009 Å
• c: 13.8275 ± 0.0009 Å
• α: 90°
• β: 116.671 ± 0.009°
• γ: 90°
• Cell volume: 3628.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No