Information card for entry 7207665

Structure parameters

• Common name: Caffeine:4nitroaniline
• Formula: C14 H16 N6 O4
• Calculated formula: C14 H16 N6 O4
• SMILES: O=C1N(C(=O)c2n(C)cnc2N1C)C.O=N(=O)c1ccc(N)cc1
• 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: 10.5157 ± 0.0007 Å
• b: 10.7574 ± 0.0007 Å
• c: 13.6464 ± 0.001 Å
• α: 90°
• β: 100.179 ± 0.001°
• γ: 90°
• Cell volume: 1519.41 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0474
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No