Information card for entry 7229999

Structure parameters

• Common name: Theophylline:picolinamide
• Formula: C20 H22 N10 O5
• Calculated formula: C20 H22 N10 O5
• SMILES: O=C1N(C(=O)c2[nH]cnc2N1C)C.O=C(N)c1ncccc1.O=C1N(c2nc[nH]c2C(=O)N1C)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: 8.0597 ± 0.0007 Å
• b: 9.6051 ± 0.0009 Å
• c: 14.2402 ± 0.0013 Å
• α: 96.817 ± 0.002°
• β: 99.412 ± 0.002°
• γ: 103.672 ± 0.002°
• Cell volume: 1042.4 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No