Information card for entry 7229994

Structure parameters

• Common name: Theophylline:4chloro3nitrobenzoic acid
• Formula: C14 H12 Cl N5 O6
• Calculated formula: C14 H12 Cl N5 O6
• SMILES: Clc1c(N(=O)=O)cc(C(=O)O)cc1.O=C1N(C)C(=O)N(c2nc[nH]c12)C
• 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: 7.0637 ± 0.0004 Å
• b: 15.147 ± 0.0008 Å
• c: 15.4381 ± 0.0008 Å
• α: 69.624 ± 0.001°
• β: 81.819 ± 0.001°
• γ: 86.324 ± 0.001°
• Cell volume: 1532.48 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0384
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No