Information card for entry 2013576

Structure parameters

• Chemical name: 2-Amino-6-(1-imidazolylmethyl)-4-(3,5,5-trimethyl-2-pyrazolin-1-yl)- 1,3,5-triazine
• Formula: C13 H18 N8
• Calculated formula: C13 H18 N8
• SMILES: n1(cncc1)Cc1nc(nc(n1)N)N1N=C(CC1(C)C)C
• Title of publication: 2-Amino-6-(1-imidazolylmethyl)-4-(3,5,5-trimethyl-2-pyrazolin-1-yl)-1,3,5-triazine and 2-amino-6-(1-benzimidazolylmethyl)-4-(3,5,5-trimethyl-2-pyrazolin-1-yl)-1,3,5-triazine hemihydrate
• Authors of publication: Maria Gdaniec; Franciszek Sączewski; Zdzisław Brzozowski
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o696 - o699
• a: 8.2493 ± 0.0007 Å
• b: 9.4564 ± 0.0007 Å
• c: 9.705 ± 0.0008 Å
• α: 93.221 ± 0.005°
• β: 105.342 ± 0.005°
• γ: 106.191 ± 0.006°
• Cell volume: 694.2 ± 0.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes