Information card for entry 7207666

Structure parameters

• Common name: Caffeine:2,4dinitrobenzoicacid
• Formula: C15 H14 N6 O8
• Calculated formula: C15 H14 N6 O8
• SMILES: O=C1N(c2c(n(cn2)C)C(=O)N1C)C.O=N(=O)c1ccc(C(=O)O)c(N(=O)=O)c1
• 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: 8.5624 ± 0.0004 Å
• b: 11.8197 ± 0.0006 Å
• c: 18.7587 ± 0.001 Å
• α: 88.269 ± 0.001°
• β: 77.089 ± 0.001°
• γ: 72.212 ± 0.001°
• Cell volume: 1760.53 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No