Information card for entry 4066233

Structure parameters

• Formula: C15 H35 Co F3 O4 P3 S
• Calculated formula: C15 H35 Co F3 O4 P3 S
• SMILES: [Co]123([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[CH2]=[CH]1[CH]2=[CH]3OC.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: 16.5274 ± 0.0011 Å
• b: 15.302 ± 0.0011 Å
• c: 18.7319 ± 0.0012 Å
• α: 90°
• β: 90.855 ± 0.003°
• γ: 90°
• Cell volume: 4736.8 ± 0.6 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: 0.0576
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No