Information card for entry 1508866

Structure parameters

• Formula: C12 H18 F6 N2 O2
• Calculated formula: C12 H18 F6 N2 O2
• SMILES: FC(F)(F)C([O-])(O)C(F)(F)F.[NH+]1CCCN2CCCCCC=12
• Title of publication: Amidinate salt of hexafluoroacetone hydrate for the preparation of fluorinated compounds by the release of trifluoroacetate.
• Authors of publication: Riofski, Mark V.; Hart, Allison D.; Colby, David A.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 208 - 211
• a: 9.4219 ± 0.0002 Å
• b: 8.6467 ± 0.0002 Å
• c: 18.7345 ± 0.0013 Å
• α: 90°
• β: 103.222 ± 0.007°
• γ: 90°
• Cell volume: 1485.81 ± 0.12 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CU-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No