Information card for entry 2212787

Structure parameters

• Chemical name: 2-(1H-Tetrazol-4-yl)ethanol
• Formula: C3 H6 N4 O
• Calculated formula: C3 H6 N4 O
• SMILES: n1(nnnc1)CCO
• Title of publication: 2-(1<i>H</i>-Tetrazol-1-yl)ethanol
• Authors of publication: Lyakhov, Alexander S.; Grigoriev, Yuri V.; Ivashkevich, Ludmila S.; Gaponik, Pavel N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1573 - o1574
• a: 7.525 ± 0.002 Å
• b: 9.219 ± 0.002 Å
• c: 8.198 ± 0.002 Å
• α: 90°
• β: 110.24 ± 0.002°
• γ: 90°
• Cell volume: 533.6 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes