Information card for entry 2017731

Structure parameters

• Chemical name: pyrazine–2,3,5,6-tetrafluorobenzene-1,4-diol (1/1)
• Formula: C10 H6 F4 N2 O2
• Calculated formula: C10 H6 F4 N2 O2
• SMILES: c1cnccn1.Oc1c(F)c(F)c(c(c1F)F)O
• Title of publication: Cocrystals of 2,3,5,6-tetrafluorobenzene-1,4-diol with diaza aromatic compounds
• Authors of publication: Czapik, Agnieszka; Gdaniec, Maria
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o356 - o360
• a: 3.6671 ± 0.001 Å
• b: 7.585 ± 0.002 Å
• c: 9.582 ± 0.002 Å
• α: 88.14 ± 0.02°
• β: 85.67 ± 0.02°
• γ: 77.41 ± 0.02°
• Cell volume: 259.34 ± 0.11 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0562
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes