Information card for entry 2018229

Structure parameters

• Chemical name: 2,3,4,5,6-pentafluorophenol‒phenazine (2/1)
• Formula: C24 H10 F10 N2 O2
• Calculated formula: C24 H10 F10 N2 O2
• SMILES: c1ccc2c(c1)nc1c(n2)cccc1.Fc1c(O)c(F)c(c(c1F)F)F.Fc1c(O)c(F)c(c(c1F)F)F
• Title of publication: 5:1 and 2:1 cocrystals of 2,3,4,5,6-pentafluorophenol with phenazine
• Authors of publication: Czapik, Agnieszka; Gdaniec, Maria
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o341 - o345
• a: 4.9045 ± 0.0003 Å
• b: 17.1342 ± 0.001 Å
• c: 12.6397 ± 0.0006 Å
• α: 90°
• β: 90.931 ± 0.005°
• γ: 90°
• Cell volume: 1062.03 ± 0.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.047
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes