Information card for entry 2104179

Structure parameters

• Chemical name: N^4^-Methyl-N^4^-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• Formula: C12 H12 N6
• Calculated formula: C12 H12 N6
• SMILES: [nH]1ncc2c(N(c3ccccc3)C)nc(nc12)N
• 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: 10.6661 ± 0.0012 Å
• b: 7.7279 ± 0.0009 Å
• c: 14.359 ± 0.002 Å
• α: 90°
• β: 100.071 ± 0.007°
• γ: 90°
• Cell volume: 1165.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.1023
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No