Information card for entry 2012236

Structure parameters

• Chemical name: 1-(2-hydroxy-5-nitrophenyl)-1H-tetrazole
• Formula: C7 H5 N5 O3
• Calculated formula: C7 H5 N5 O3
• SMILES: n1(nnnc1)c1c(ccc(c1)N(=O)=O)O
• Title of publication: 4-Nitro-2-(1<i>H</i>-tetrazol-1-yl)phenol
• Authors of publication: Lyakhov, Alexander S.; Gaponik, Pavel N.; Voitekhovich, Sergei V.; Ivashkevich, Ludmila S.; Kulak, Alexander A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: 1204 - 1206
• a: 7.116 ± 0.002 Å
• b: 9.452 ± 0.002 Å
• c: 13.895 ± 0.003 Å
• α: 86.43 ± 0.02°
• β: 84.17 ± 0.02°
• γ: 68.42 ± 0.02°
• Cell volume: 864.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0599
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes