Information card for entry 7025723

Structure parameters

• Formula: C72 H44 Co6 O16 P4
• Calculated formula: C72 H44 Co6 O16 P4
• SMILES: [Co]123([Co]4([Co]1(C#[O])(C#[O])(C#[O])C24C(=O)C#CC#CC(=O)C12[Co]45([Co]1([Co]24(C#[O])(C#[O])C#[O])(C#[O])(C#[O])[P](C[P]5(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])(C#[O])[P](C[P]3(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: 26.185 ± 0.0008 Å
• b: 13.2858 ± 0.0003 Å
• c: 20.4563 ± 0.0006 Å
• α: 90°
• β: 102.523 ± 0.003°
• γ: 90°
• Cell volume: 6947.2 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1667
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No