Information card for entry 2009719

Structure parameters

• Chemical name: (ZZ)-2-Amino-5-chloro-1,1,1,6,6,6-hexafluoro-3,4-diazahexa-2,4-diene
• Formula: C4 H2 Cl F6 N3
• Calculated formula: C4 H2 Cl F6 N3
• SMILES: ClC(C(F)(F)F)=NN=C(C(F)(F)F)N
• Title of publication: (<i>Z</i>,<i>Z</i>)-5-Chloro-1,1,1,6,6,6-hexafluoro-3,4-diazahexa-2,4-diene-2-amine, in which the amino group is conjugated with a chain double bond
• 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: 722 - 724
• a: 10.487 ± 0.003 Å
• b: 9.215 ± 0.002 Å
• c: 17.472 ± 0.008 Å
• α: 90°
• β: 95.52 ± 0.03°
• γ: 90°
• Cell volume: 1680.6 ± 1 ų
• Cell temperature: 233 K
• Ambient diffraction temperature: 233 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.0578
• Goodness-of-fit parameter for significantly intense reflections: 2.199
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No