Information card for entry 1549219

Structure parameters

• Chemical name: all-cis 1,2,3,4,5,6-hexafluorocyclohexane tetraphenylphosphonium chloride adduct
• Formula: C30 H28 Cl F6 O P
• Calculated formula: C30 H28 Cl F6 O P
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].FC1C(F)C(F)C(F)C(F)C1F.O
• Title of publication: Evidence for anion-binding of all-cis hexafluorocyclohexane in solution and solid state.
• Authors of publication: Shyshov, Oleksandr; Siewerth, Kevin Andre; von Delius, Max
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 34
• Pages of publication: 4353 - 4355
• a: 7.1352 ± 0.0003 Å
• b: 13.528 ± 0.0007 Å
• c: 14.6245 ± 0.0008 Å
• α: 70.019 ± 0.005°
• β: 86.507 ± 0.004°
• γ: 89.808 ± 0.004°
• Cell volume: 1323.96 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No