Information card for entry 4500521

Structure parameters

• Common name: (caf)2.(Hfad)
• Chemical name: caffeine:octafluoroadipic acid 2/1
• Formula: C22 H22 F8 N8 O8
• Calculated formula: C22 H22 F8 N8 O8
• SMILES: c1nc2N(C)C(=O)N(C(=O)c2n1C)C.C(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(C(=O)O)(F)F.c1nc2c(C(=O)N(C(=O)N2C)C)n1C
• 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: 9.8232 ± 0.0002 Å
• b: 13.2644 ± 0.0003 Å
• c: 11.2546 ± 0.0003 Å
• α: 90°
• β: 112.692 ± 0.001°
• γ: 90°
• Cell volume: 1352.95 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No