Information card for entry 7007839

Structure parameters

• Formula: C46 H47 Cl2 Co2 O6 P3
• Calculated formula: C46 H47 Cl2 Co2 O6 P3
• SMILES: [Co]123([Co]4([P](c5ccccc5)(c5ccccc5)C[P]1(c1ccccc1)c1ccccc1)([C]2(OP(=O)(C(C)(C)C)C(C)(C)C)=[C]34c1ccccc1)(C#[O])C#[O])(C#[O])C#[O].ClCCl
• Title of publication: Oxygen insertion in a carbon-phosphorus bond of the phenylethynyl-di-(tert-butyl)-phosphine bridged dicobalt complex: exploring the nature of oxygen migration using DFT.
• Authors of publication: Huang, Yi-Luen; Chang, Chin-Pei; Hong, Fung-E
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 46
• Pages of publication: 5454 - 5463
• a: 11.4267 ± 0.0014 Å
• b: 12.4871 ± 0.0016 Å
• c: 18.734 ± 0.003 Å
• α: 92.728 ± 0.002°
• β: 104.296 ± 0.003°
• γ: 113.131 ± 0.002°
• Cell volume: 2350.5 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No