Information card for entry 4512070

Structure parameters

• Formula: C13 H16 F6 N8 O9 S4 Zn
• Calculated formula: C13 H14 F6 N8 O9 S4 Zn
• Title of publication: Enhancing the Solubility of 6-Mercaptopurine by Formation of Ionic Cocrystal with Zinc Trifluoromethanesulfonate: Single-Crystal-to-Single-Crystal Transformation
• Authors of publication: Yao, Jia; Chen, Jia-Mei; Xu, Yi-Bo; Lu, Tong-Bu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 5019
• a: 12.2295 ± 0.0003 Å
• b: 18.1053 ± 0.0006 Å
• c: 11.9682 ± 0.0003 Å
• α: 90°
• β: 97.479 ± 0.002°
• γ: 90°
• Cell volume: 2627.44 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0793
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No