Information card for entry 7025727

Structure parameters

• Formula: C40 H27 Co3 O8 P2
• Calculated formula: C40 H27 Co3 O8 P2
• SMILES: [Co]123([Co]4([Co]1(C#[O])(C#[O])(C#[O])C34C(=O)c1ccccc1)(C#[O])(C#[O])[P](C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O]
• 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: 11.8843 ± 0.0002 Å
• b: 22.84 ± 0.0005 Å
• c: 13.6699 ± 0.0003 Å
• α: 90°
• β: 92.498 ± 0.002°
• γ: 90°
• Cell volume: 3707 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0694
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No