Information card for entry 1514635

Structure parameters

• Formula: C15 H12 F4 N4 O4
• Calculated formula: C15 H12 F4 N4 O4
• SMILES: c12c(C(=O)N(C(=O)N1C)C)n(cn2)C.c1c(c(c(c(c1C(=O)O)F)F)F)F
• Title of publication: The curious case of (caffeine)·(benzoic acid): how heteronuclear seeding allowed the formation of an elusive cocrystal
• Authors of publication: Bučar, Dejan-Krešimir; Day, Graeme M.; Halasz, Ivan; Zhang, Geoff G. Z.; Sander, John R. G.; Reid, David G.; MacGillivray, Leonard R.; Duer, Melinda J.; Jones, William
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 4417
• a: 14.263 ± 0.0011 Å
• b: 8.13716 ± 0.00048 Å
• c: 16.0129 ± 0.0016 Å
• α: 90°
• β: 121.214 ± 0.0035°
• γ: 90°
• Cell volume: 1589.4 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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
• RFsqd: 0.017
• Goodness-of-fit parameter for all reflections: 5.01
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No