Information card for entry 2104184

Structure parameters

• Chemical name: N^4^-Ethyl-N^4^-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine hemihydrate
• Formula: C13 H15 N6 O0.5
• Calculated formula: C13 H15 N6 O0.5
• SMILES: CCN(c1nc(N)nc2c1cn[nH]2)c1ccccc1.O
• Title of publication: Anhydrous <i>versus</i> hydrated <i>N</i>^4^-substituted 1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4,6-diamines: hydrogen bonding in two and three dimensions
• Authors of publication: Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: 610 - 622
• a: 17.642 ± 0.003 Å
• b: 18.278 ± 0.003 Å
• c: 8.3034 ± 0.0018 Å
• α: 90°
• β: 103.512 ± 0.017°
• γ: 90°
• Cell volume: 2603.4 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1021
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No