Information card for entry 7229996

Structure parameters

• Common name: Theophylline:acetazolamide
• Formula: C11 H14 N8 O5 S2
• Calculated formula: C11 H14 N8 O5 S2
• SMILES: S(=O)(=O)(N)c1sc(NC(=O)C)nn1.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: 42.668 ± 0.006 Å
• b: 4.9516 ± 0.0008 Å
• c: 16.838 ± 0.003 Å
• α: 90°
• β: 106.575 ± 0.006°
• γ: 90°
• Cell volume: 3409.6 ± 1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No