Information card for entry 4508258

Structure parameters

• Common name: Caffeine:4-chloro-3nitrobenzoic acid
• Formula: C15 H14 Cl N5 O6
• Calculated formula: C15 H14 Cl N5 O6
• SMILES: Clc1c(N(=O)=O)cc(C(=O)O)cc1.O=C1N(C(=O)c2n(C)cnc2N1C)C
• Title of publication: The Role of Weak Interactions in the Phase Transition and Distinct Mechanical Behavior of Two Structurally Similar Caffeine Co-crystal Polymorphs Studied by Nanoindentation
• Authors of publication: Ghosh, Soumyajit; Mondal, Arobendo; Kiran, M. S. R. N.; Ramamurty, U.; Reddy, C. Malla
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 4435
• a: 8.054 ± 0.0005 Å
• b: 8.1481 ± 0.0005 Å
• c: 15.0119 ± 0.0009 Å
• α: 77.109 ± 0.002°
• β: 83.559 ± 0.001°
• γ: 64.061 ± 0.001°
• Cell volume: 863.46 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No