Information card for entry 7003629

Structure parameters

• Formula: C31 H34 Co3 O6 P3
• Calculated formula: C31 H34 Co3 O6 P3
• SMILES: [Co]1234([Co]56([Co]1([P](C)(C)c1ccccc1)(C5=O)(C3=O)(C#[O])C46)([P](C)(C)c1ccccc1)(C2=O)C#[O])([P](C)(C)c1ccccc1)C#[O]
• Title of publication: Chiral and achiral phosphine derivatives of alkylidyne tricobalt carbonyl clusters as catalyst precursors for (asymmetric) inter- and intramolecular Pauson‒Khand reactions
• Authors of publication: Moberg, Viktor; Mottalib, M. Abdul; Sauer, Désirée; Poplavskaya, Yulia; Craig, Donald C.; Colbran, Stephen B.; Deeming, Antony J.; Nordlander, Ebbe
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 18
• Pages of publication: 2442 - 2453
• a: 10.1219 ± 0.0018 Å
• b: 10.4665 ± 0.0019 Å
• c: 10.5068 ± 0.0019 Å
• α: 115.346 ± 0.003°
• β: 115.601 ± 0.003°
• γ: 94.383 ± 0.003°
• Cell volume: 859.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No