Information card for entry 2211622

Structure parameters

• Chemical name: (E)-N^2^{3-[(6-Chloropyridin-3-yl)methyl]-5-cyano-3H-1,2,3-triazol-4-yl}- N^1^,N^1^-bis(2-hydroxyethyl)formamidine
• Formula: C14 H16 Cl N7 O2
• Calculated formula: C14 H16 Cl N7 O2
• SMILES: c1(ccc(cn1)Cn1nnc(C#N)c1/N=C/N(CCO)CCO)Cl
• Title of publication: (<i>E</i>)-<i>N</i>^2^-{3-[(6-Chloropyridin-3-yl)methyl]-5-cyano-3<i>H</i>-1,2,3-triazol-4-yl}-<i>N</i>^1^,<i>N</i>^1^-bis(2-hydroxyethyl)formamidine
• Authors of publication: Xiao-Bao Chen; De-Qing Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5464 - o5466
• a: 7.6293 ± 0.0009 Å
• b: 8.1921 ± 0.0009 Å
• c: 26.351 ± 0.003 Å
• α: 90°
• β: 90.438 ± 0.002°
• γ: 90°
• Cell volume: 1646.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes