Information card for entry 2104186

Structure parameters

• Chemical name: N^4^-Benzyl-N^4^-phenylyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine monohydrate
• Formula: C18 H18 N6 O
• Calculated formula: C18 H18 N6 O
• SMILES: [nH]1ncc2c(N(c3ccccc3)Cc3ccccc3)nc(N)nc12.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: 10.188 ± 0.0011 Å
• b: 9.5136 ± 0.001 Å
• c: 33.695 ± 0.004 Å
• α: 90°
• β: 93.131 ± 0.007°
• γ: 90°
• Cell volume: 3261 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1525
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1679
• Weighted residual factors for all reflections included in the refinement: 0.22
• 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: No
• Has Fobs: No