Information card for entry 4500520

Structure parameters

• Common name: (cafH+).(fsu-)
• Chemical name: caffeinium tetrafluorosuccinate
• Formula: C12 H12 F4 N4 O6
• Calculated formula: C12 H12 F4 N4 O6
• SMILES: c1[nH+]c2c(C(=O)N(C(=O)N2C)C)n1C.C(=O)(C(C(C(=O)O)(F)F)(F)F)[O-]
• Title of publication: Effect of Fluorination on Molecular Conformation in the Solid State: Tuning the Conformation of Cocrystal Formers
• Authors of publication: Friščić, Tomislav; Reid, David G.; Day, Graeme M.; Duer, Melinda J.; Jones, William
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 972
• a: 7.719 ± 0.0002 Å
• b: 16.7675 ± 0.0005 Å
• c: 12.0414 ± 0.0003 Å
• α: 90°
• β: 99.798 ± 0.001°
• γ: 90°
• Cell volume: 1535.77 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0693
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No