Information card for entry 2207610

Structure parameters

• Chemical name: 4-(2-Hydroxyethyl)-4H-1,2,4-triazole
• Formula: C4 H7 N3 O
• Calculated formula: C4 H7 N3 O
• SMILES: n1ncn(c1)CCO
• Title of publication: 4-(2-Hydroxyethyl)-4<i>H</i>-1,2,4-triazole, an intermediate in the synthesis of iron–triazole spin-crossover compounds
• Authors of publication: Martin U. Schmidt; Chunhua Hu; Jan W. Bats; Jens Kühne
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4343 - o4344
• a: 5.5894 ± 0.0018 Å
• b: 14.444 ± 0.005 Å
• c: 7.013 ± 0.004 Å
• α: 90°
• β: 108.56 ± 0.03°
• γ: 90°
• Cell volume: 536.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0658
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes