Information card for entry 7200212

Structure parameters

• Common name: cocrystal pentafluorophenol * pentafluoroaniline 6:3
• Chemical name: cocrystal pentafluorophenol * pentafluoroaniline 6:3
• Formula: C18 H4 F15 N O2
• Calculated formula: C18 H4 F15 N O2
• SMILES: Oc1c(F)c(F)c(F)c(F)c1F.Fc1c(F)c(F)c(N)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F
• Title of publication: Additive induced polymorphism. The pentafluorophenol‒pentafluoroaniline system
• Authors of publication: Kirchner, Michael T.; Bläser, Dieter; Boese, Roland; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 229 - 231
• a: 21.179 ± 0.0005 Å
• b: 17.0734 ± 0.0004 Å
• c: 16.6258 ± 0.0004 Å
• α: 90°
• β: 114.634 ± 0.001°
• γ: 90°
• Cell volume: 5464.7 ± 0.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No