Information card for entry 4076378

Structure parameters

• Formula: C18 H42 Co F3 N O3 P3 S
• Calculated formula: C18 H42 Co F3 N O3 P3 S
• SMILES: [Co]12([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[CH2]=[CH]1C2/C=[NH+]/C(C)(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis, Structure, Spectroscopy, and Reactivity of Azapentadienyl‒Cobalt‒Phosphine Complexes(1)
• Authors of publication: Bleeke, John R.; Anutrasakda, Wipark; Rath, Nigam P.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 6
• Pages of publication: 2219
• a: 16.8708 ± 0.0016 Å
• b: 10.761 ± 0.001 Å
• c: 16.1695 ± 0.0015 Å
• α: 90°
• β: 109.678 ± 0.005°
• γ: 90°
• Cell volume: 2764.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0324
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0515
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No