Information card for entry 7207664

Structure parameters

• Common name: Caffeine:2-chloro-5nitroaniline
• Formula: C14 H15 Cl N6 O4
• Calculated formula: C14 H15 Cl N6 O4
• SMILES: Clc1ccc(N(=O)=O)cc1N.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: 13.585 ± 0.0006 Å
• b: 13.9085 ± 0.0006 Å
• c: 17.5266 ± 0.0008 Å
• α: 90°
• β: 104.892 ± 0.001°
• γ: 90°
• Cell volume: 3200.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0335
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No