Information card for entry 7208504

Structure parameters

• Common name: Theophylline-melamine
• Formula: C12 H20 N10 O3 S
• Calculated formula: C12 H20 N10 O3 S
• Title of publication: Examining the robustness of a theophylline cocrystal during grinding with additives
• Authors of publication: Abourahma, Heba; Urban, Jennifer M.; Morozowich, Nicole; Chan, Benny
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 6163
• a: 15.4964 ± 0.0011 Å
• b: 8.8674 ± 0.0006 Å
• c: 13.2985 ± 0.0009 Å
• α: 90°
• β: 109.423 ± 0.001°
• γ: 90°
• Cell volume: 1723.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No