Information card for entry 4066234

Structure parameters

• Formula: C12 H27 Co F3 O5 P3 S
• Calculated formula: C12 H27 Co F3 O5 P3 S
• SMILES: [Co]([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis, Structure, Spectroscopy, and Reactivity of Oxapentadienyl−Cobalt−Phosphine Complexes†,(1)
• Authors of publication: Bleeke, John R.; Lutes, Bryn L.; Lipschutz, Michael; Sakellariou-Thompson, Donastas; Lee, John Seonghyun; Rath, Nigam P.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5057
• a: 14.8592 ± 0.0009 Å
• b: 8.339 ± 0.0005 Å
• c: 18.0971 ± 0.0011 Å
• α: 90°
• β: 107.585 ± 0.003°
• γ: 90°
• Cell volume: 2137.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0381
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No