Information card for entry 7207663

Structure parameters

• Common name: Caffeine:4-fluoro-3nitroaniline
• Formula: C14 H15 F N6 O4
• Calculated formula: C14 H15 F N6 O4
• SMILES: Fc1c(N(=O)=O)cc(N)cc1.O=C1N(C(=O)c2n(C)cnc2N1C)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: 15.8624 ± 0.0019 Å
• b: 13.5643 ± 0.0015 Å
• c: 7.336 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1578.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No