Information card for entry 7025730

Structure parameters

• Formula: C80 H48 Co6 O14 P4
• Calculated formula: C80 H48 Co6 O14 P4
• SMILES: C1[P]([Co]23(C4(C#CC#Cc5ccc(C#CC#CC67[Co]89([P](C[P]([Co]68(C#[O])(C#[O])[Co]79(C#[O])(C#[O])C#[O])(c6ccccc6)c6ccccc6)(c6ccccc6)c6ccccc6)(C#[O])C#[O])cc5)[Co]2([P]1(c1ccccc1)c1ccccc1)(C#[O])(C#[O])[Co]34(C#[O])(C#[O])C#[O])(C#[O])C#[O])(c1ccccc1)c1ccccc1
• 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: 12.4783 ± 0.0004 Å
• b: 24.8382 ± 0.0005 Å
• c: 13.2345 ± 0.0003 Å
• α: 90°
• β: 112.622 ± 0.003°
• γ: 90°
• Cell volume: 3786.29 ± 0.19 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: 0.0852
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No