Information card for entry 2013577

Structure parameters

• Chemical name: 2-Amino-6-(1-benzimidazolylmethyl)-4-(3,5,5-trimethyl-2-pyrazolin-1-yl)- 1,3,5-triazine hemihydrate
• Formula: C17 H21 N8 O0.5
• Calculated formula: C17 H21 N8 O0.5
• SMILES: n1(cnc2ccccc12)Cc1nc(nc(n1)N)N1N=C(CC1(C)C)C.O
• 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: 22.503 ± 0.0014 Å
• b: 8.3217 ± 0.0006 Å
• c: 18.4269 ± 0.0012 Å
• α: 90°
• β: 94.667 ± 0.005°
• γ: 90°
• Cell volume: 3439.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0968
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes