Information card for entry 7232823

Structure parameters

• Common name: Theophylline
• Chemical name: 1,3-dimethylxanthine
• Formula: C7 H8 N4 O2
• Calculated formula: C7 H8 N4 O2
• Title of publication: Determining short-lived solid forms during phase transformations using molecular dynamics
• Authors of publication: Larsen, Anders S.; Olsen, Mark A.; Moustafa, Hadeel; Larsen, Flemming H.; Sauer, Stephan P. A.; Rantanen, Jukka; Madsen, Anders Ø.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 27
• Pages of publication: 4020
• a: 4.531 ± 0.0007 Å
• b: 11.5783 ± 0.0001 Å
• c: 15.7188 ± 0.0002 Å
• α: 90°
• β: 93.69 ± 0.01°
• γ: 90°
• Cell volume: 822.92 ± 0.13 ų
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Goodness-of-fit parameter for all reflections: 8
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No