Information card for entry 7704745

Structure parameters

• Chemical name: bis(bis(2,2,2-trifluoroethyl)amino)dihexylaminocyclopropenium chloride semihydrate
• Formula: C46 H70 Cl2 F24 N6 O
• Calculated formula: C46 H70 Cl2 F24 N6 O
• Title of publication: One water to bind a chloride-chloride ion pair: isolation of discrete [Cl₂(H₂O)]^2- in the solid state.
• Authors of publication: Curnow, Owen J.; Senthooran, Rathiga
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 28
• Pages of publication: 9579 - 9582
• a: 10.6228 ± 0.0004 Å
• b: 38.0161 ± 0.0017 Å
• c: 15.0865 ± 0.0005 Å
• α: 90°
• β: 94.999 ± 0.003°
• γ: 90°
• Cell volume: 6069.3 ± 0.4 ų
• Cell temperature: 119.99 ± 0.1 K
• Ambient diffraction temperature: 119.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1335
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No