Information card for entry 4513334

Structure parameters

• Common name: Theophylline 4-aminobenzoic acid cocrystal
• Formula: C14 H15 N5 O4
• Calculated formula: C14 H15 N5 O4
• Title of publication: X-ray and NMR Crystallography Studies of Novel Theophylline Cocrystals Prepared by Liquid Assisted Grinding
• Authors of publication: Fernandes, José A.; Sardo, Mariana; Mafra, Luís; Choquesillo-Lazarte, Duane; Masciocchi, Norberto
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 3674
• a: 7.02064 ± 0.00013 Å
• b: 8.77851 ± 0.00023 Å
• c: 13.10841 ± 0.00022 Å
• α: 96.8928 ± 0.0014°
• β: 90.8323 ± 0.0017°
• γ: 115.464 ± 0.0018°
• Cell volume: 722.15 ± 0.03 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Goodness-of-fit parameter for all reflections: 14.3
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No