Information card for entry 7207660

Structure parameters

• Common name: Caffeine:2-iodo-4nitroaniline
• Formula: C14 H15 I N6 O4
• Calculated formula: C14 H15 I N6 O4
• SMILES: Ic1c(N)ccc(c1)N(=O)=O.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: 8.1283 ± 0.0005 Å
• b: 13.8659 ± 0.0007 Å
• c: 14.9447 ± 0.0008 Å
• α: 90°
• β: 97.473 ± 0.003°
• γ: 90°
• Cell volume: 1670.05 ± 0.16 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No