Information card for entry 7229998

Structure parameters

• Common name: Theophylline:4-fluoro-3-nitrobenzoic acid
• Formula: C14 H12 F N5 O6
• Calculated formula: C14 H12 F N5 O6
• SMILES: Fc1ccc(cc1N(=O)=O)C(=O)O.O=C1N(C)C(=O)c2[nH]cnc2N1C
• Title of publication: Tuning mechanical behaviour by controlling the structure of a series of theophylline co-crystals
• Authors of publication: Kakkar, Shubhangi; Bhattacharya, Biswajit; Reddy, C. Malla; Ghosh, Soumyajit
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 8
• Pages of publication: 1101
• a: 7.203 ± 0.004 Å
• b: 14.913 ± 0.009 Å
• c: 16.014 ± 0.01 Å
• α: 63.098 ± 0.01°
• β: 86.349 ± 0.012°
• γ: 84.677 ± 0.012°
• Cell volume: 1527 ± 1.6 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.2024
• Residual factor for significantly intense reflections: 0.1225
• Weighted residual factors for significantly intense reflections: 0.2934
• Weighted residual factors for all reflections included in the refinement: 0.3556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No