Information card for entry 4506914

Structure parameters

• Formula: C14 H18 N10 S2
• Calculated formula: C14 H18 N10 S2
• Title of publication: Improving the Solubility of 6-Mercaptopurine via Cocrystals and Salts
• Authors of publication: Xu, Lin-Lin; Chen, Jia-Mei; Yan, Yan; Lu, Tong-Bu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 6004
• a: 11.481 ± 0.0007 Å
• b: 12.1759 ± 0.0006 Å
• c: 12.0078 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1678.59 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 10 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No