Information card for entry 2228274

Structure parameters

• Chemical name: <i>N</i>^3^-[(<i>E</i>)-Morpholin-4-ylmethylidene]-1-phenyl-1<i>H</i>-1,2,4- triazole-3,5-diamine monohydrate
• Formula: C13 H18 N6 O2
• Calculated formula: C13 H18 N6 O2
• SMILES: O1CCN(/C=N/c2nn(c(n2)N)c2ccccc2)CC1.O
• Title of publication: <i>N</i>^3^-[(<i>E</i>)-Morpholin-4-ylmethylidene]-1-phenyl-1<i>H</i>-1,2,4-triazole-3,5-diamine monohydrate
• Authors of publication: Chernyshev, V. M.; Astakhov, A. V.; Ivanov, V. V.; Starikova, Z. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3247 - o3248
• a: 8.7886 ± 0.0007 Å
• b: 9.01 ± 0.0007 Å
• c: 9.4373 ± 0.0007 Å
• α: 99.938 ± 0.001°
• β: 105.933 ± 0.001°
• γ: 95.331 ± 0.001°
• Cell volume: 700 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0362
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes