Information card for entry 2242647

Structure parameters

• Chemical name: <i>cis</i>-2,3,5,6,2',3',5',6'-Octafluoro-4,4'-azinodibenzoic acid ethanol disolvate
• Formula: C18 H14 F8 N2 O6
• Calculated formula: C18 H14 F8 N2 O6
• SMILES: c1(/N=N\c2c(F)c(F)c(c(F)c2F)C(=O)O)c(F)c(F)c(c(F)c1F)C(=O)O.OCC.OCC
• Title of publication: Crystal structures of the solvent-free and ethanol disolvate forms of 4,4'-(diazenediyl)bis(2,3,5,6-tetrafluorobenzoic acid) exemplifying self-stabilized azobenzene <i>cis</i>-configurations
• Authors of publication: Elkin, Igor; Maris, Thierry; Hildgen, Patrice; Barrett, Christopher J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 10
• Pages of publication: 1486 - 1490
• a: 5.8188 ± 0.0009 Å
• b: 10.4579 ± 0.0016 Å
• c: 17.468 ± 0.003 Å
• α: 99.186 ± 0.008°
• β: 99.112 ± 0.008°
• γ: 99.95 ± 0.008°
• Cell volume: 1014.5 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1159
• Residual factor for significantly intense reflections: 0.093
• Weighted residual factors for significantly intense reflections: 0.2654
• Weighted residual factors for all reflections included in the refinement: 0.2884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes