Information card for entry 2009713

Structure parameters

• Chemical name: (ZZ)-2-Chloro-1,1,1,6,6,6-hexafluoro-3,4-diazahex-2-en-5-one oxime
• Formula: C4 H2 Cl F6 N3 O
• Calculated formula: C4 H2 Cl F6 N3 O
• SMILES: O/N=C(C(F)(F)F)\N/N=C(/C(F)(F)F)Cl
• Title of publication: (<i>Z</i>,<i>Z</i>)-5-Chloro-1,1,1,6,6,6-hexafluoro-3,4-diaza-4-hexen-2-one oxime, formed by the action of hydroxylamine on 2,5-dichlorohexafluoro-3,4-diazahexa-2,4-diene
• Authors of publication: Abdul-Ghani, M.; Pritchard, R.G.; Tipping, A.E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 5
• Pages of publication: 721 - 722
• a: 5.141 ± 0.003 Å
• b: 6.916 ± 0.002 Å
• c: 13.25 ± 0.005 Å
• α: 75.08 ± 0.03°
• β: 81.69 ± 0.04°
• γ: 83.08 ± 0.04°
• Cell volume: 448.7 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.058
• Goodness-of-fit parameter for significantly intense reflections: 2.402
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKalpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No