Information card for entry 2104185

Structure parameters

• Chemical name: N^4^-(4-Methoxyphenyl)-N^4^-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine hemihydrate
• Formula: C13 H15 N6 O1.5
• Calculated formula: C13 H15 N6 O1.5
• SMILES: O(c1ccc(N(c2c3cn[nH]c3nc(N)n2)C)cc1)C.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: 8.9516 ± 0.0005 Å
• b: 12.0627 ± 0.0007 Å
• c: 12.9053 ± 0.0007 Å
• α: 91.612 ± 0.004°
• β: 92.065 ± 0.003°
• γ: 95.259 ± 0.005°
• Cell volume: 1386.06 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No