Information card for entry 2005838

Structure parameters

• Formula: C7 H9 N4 O2.5
• Calculated formula: C7 H9 N4 O2.5
• SMILES: Oc1ccc(cc1)c1nnn[nH]1.O.O
• Title of publication: 5-(4-Hydroxyphenyl)tetrazole‒Water (2/3)
• Authors of publication: Gallardo, H.; Begnini, I. M.; Vencato, I.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 143 - 144
• a: 14.852 ± 0.001 Å
• b: 9.91 ± 0.001 Å
• c: 13.036 ± 0.002 Å
• α: 90°
• β: 113.749 ± 0.008°
• γ: 90°
• Cell volume: 1756.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for all reflections: 0.1055
• Weighted residual factors for significantly intense reflections: 0.0916
• Goodness-of-fit parameter for all reflections: 1.067
• Goodness-of-fit parameter for significantly intense reflections: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No