Information card for entry 7249708

Structure parameters

• Formula: C11 H17 N5 O4
• Calculated formula: C11 H17 N5 O4
• Title of publication: Optimization of physicochemical properties of theophylline by forming cocrystals with amino acids
• Authors of publication: Li, Qi; Xie, Yifei; Wang, Zhipeng; Li, Shuang; Yang, Shiying; Yang, Dezhi; Zhang, Li; Du, Guanhua; Lu, Yang
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 54
• Pages of publication: 40006 - 40017
• a: 7.2517 ± 0.0002 Å
• b: 21.6583 ± 0.0005 Å
• c: 8.7412 ± 0.0003 Å
• α: 90°
• β: 112.434 ± 0.003°
• γ: 90°
• Cell volume: 1268.99 ± 0.07 ų
• Cell temperature: 301.09 ± 0.1 K
• Ambient diffraction temperature: 301.09 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No