Information card for entry 2242648

Structure parameters

• Chemical name: <i>cis</i>-2,3,5,6,2',3',5',6'-Octafluoro-4,4'-azinodibenzoic acid
• Formula: C14 H2 F8 N2 O4
• Calculated formula: C14 H2 F8 N2 O4
• SMILES: Fc1c(/N=N\c2c(F)c(F)c(c(F)c2F)C(=O)O)c(F)c(F)c(c1F)C(=O)O
• 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: 21.7297 ± 0.0016 Å
• b: 6.5797 ± 0.0005 Å
• c: 10.2247 ± 0.0008 Å
• α: 90°
• β: 100.058 ± 0.004°
• γ: 90°
• Cell volume: 1439.41 ± 0.19 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes