Information card for entry 7207661

Structure parameters

• Common name: Caffeine:4-iodo-3nitroaniline
• Formula: C14 H15 I N6 O4
• Calculated formula: C14 H15 I N6 O4
• SMILES: Ic1ccc(N)cc1N(=O)=O.O=C1N(C)C(=O)c2n(C)cnc2N1C
• 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: 8.0323 ± 0.0005 Å
• b: 13.7265 ± 0.0008 Å
• c: 15.3774 ± 0.0009 Å
• α: 90°
• β: 93.548 ± 0.001°
• γ: 90°
• Cell volume: 1692.19 ± 0.18 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: 0.0312
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No