Information card for entry 4066903

Structure parameters

• Formula: C38 H37 Co F3 O7 P S
• Calculated formula: C38 H37 Co F3 O7 P S
• SMILES: [Co]12345(C(CS(=O)(=O)c6ccccc6)=CC(=[O]1)OCC)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51.FC(F)(F)C(=O)[O-].CO
• Title of publication: Protonation of Cobalt−Allene Constitutional Isomers: Highly Selective Formation of Cobalt−Allyl and Oxacobaltacyclopentadiene Complexes
• Authors of publication: O’Connor, Joseph M.; Chen, Ming-Chou; Holland, Ryan L.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6161
• a: 14.805 Å
• b: 16.209 Å
• c: 15.207 Å
• α: 90°
• β: 105.16°
• γ: 90°
• Cell volume: 3522.29 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: 0.0448
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No