Information card for entry 7207668

Structure parameters

• Common name: Caffeine:2-fluoro-5-nitrobenzoicacid
• Formula: C15 H14 F N5 O6
• Calculated formula: C15 H14 F N5 O6
• SMILES: Fc1c(cc(N(=O)=O)cc1)C(=O)O.O=C1N(c2ncn(c2C(=O)N1C)C)C
• Title of publication: Co-crystals of caffeine with substituted nitroanilines and nitrobenzoic acids: Structure‒mechanical property and thermal studies
• Authors of publication: Ghosh, Soumyajit; Malla Reddy, C.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 2444
• a: 12.5652 ± 0.0006 Å
• b: 8.1475 ± 0.0004 Å
• c: 16.5266 ± 0.0008 Å
• α: 90°
• β: 93.688 ± 0.002°
• γ: 90°
• Cell volume: 1688.41 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No