Information card for entry 2017733

Structure parameters

• Chemical name: phenazine–2,3,5,6-tetrafluorobenzene-1,4-diol (2/1)
• Formula: C30 H18 F4 N4 O2
• Calculated formula: C30 H18 F4 N4 O2
• SMILES: c1ccc2c(c1)nc1c(n2)cccc1.c1ccc2c(c1)nc1c(n2)cccc1.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: 9.1482 ± 0.0005 Å
• b: 11.0393 ± 0.0006 Å
• c: 12.4185 ± 0.0008 Å
• α: 90°
• β: 102.585 ± 0.005°
• γ: 90°
• Cell volume: 1224.01 ± 0.13 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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 all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes