Information card for entry 7025726

Structure parameters

• Formula: C44 H27 Co3 O11 P2 W
• Calculated formula: C44 H27 Co3 O11 P2 W
• SMILES: [Co]123([Co]4([Co]1(C#[O])(C#[O])(C#[O])C34C(=O)C#C[W]1345(C#[O])(C#[O])(C#[O])[cH]6[cH]1[cH]3[cH]4[cH]56)(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: 33.249 ± 0.005 Å
• b: 12.021 ± 0.005 Å
• c: 22.622 ± 0.005 Å
• α: 90°
• β: 110.505 ± 0.005°
• γ: 90°
• Cell volume: 8469 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1851
• Weighted residual factors for all reflections included in the refinement: 0.1977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No