Information card for entry 7105350

Structure parameters

• Common name: theobromine acetic acid
• Formula: C9 H12 N4 O4
• Calculated formula: C9 H12 N4 O4
• Title of publication: Predicting stoichiometry and structure of solvates.
• Authors of publication: Cruz-Cabeza, Aurora J; Karki, Shyam; Fábián, László; Friscić, Tomislav; Day, Graeme M; Jones, William
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 13
• Pages of publication: 2224 - 2226
• a: 5.2185 ± 0.0004 Å
• b: 8.2901 ± 0.0008 Å
• c: 12.9358 ± 0.0011 Å
• α: 95.827 ± 0.006°
• β: 96.854 ± 0.006°
• γ: 100.333 ± 0.008°
• Cell volume: 542.27 ± 0.08 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
• RFsqd: 0.07343
• Goodness-of-fit parameter for all reflections: 0.95
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No