Information card for entry 7229995

Structure parameters

• Common name: Theophylline:3,4 dichlorobenzoic acid
• Formula: C21 H16 Cl4 N4 O6
• Calculated formula: C21 H16 Cl4 N4 O6
• SMILES: Clc1ccc(C(=O)O)cc1Cl.Clc1ccc(C(=O)O)cc1Cl.[nH]1cnc2N(C(=O)N(C(=O)c12)C)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: 10.191 ± 0.003 Å
• b: 10.459 ± 0.003 Å
• c: 12.777 ± 0.003 Å
• α: 98.98 ± 0.005°
• β: 108.898 ± 0.005°
• γ: 108.434 ± 0.005°
• Cell volume: 1170.6 ± 0.6 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: 0.0908
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No