Information card for entry 4034569

Structure parameters

• Formula: C4 H8 Co F6 O8
• Calculated formula: C4 H8 Co F6 O8
• SMILES: [Co](OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)([OH2])([OH2])([OH2])[OH2]
• Title of publication: Acid-Induced Liberation of Polysubstituted Cyclopentadiene Ligands from Cyclopentadienyl Cobalt: A [2 + 2 + 1] Cycloaddition Route toward 1,2,4-Trisubstituted Cyclopentadienes.
• Authors of publication: Qin, Pengjin; Holland, Ryan L.; Bunker, Kevin D.; O'Connor, Joseph M; Baldridge, Kim K.; Rheingold, Arnold L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 13992 - 14004
• a: 8.1249 ± 0.0014 Å
• b: 9.0422 ± 0.0014 Å
• c: 9.265 ± 0.0015 Å
• α: 75.059 ± 0.012°
• β: 64.69 ± 0.011°
• γ: 71.468 ± 0.011°
• Cell volume: 577.49 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No