Information card for entry 7043369

Structure parameters

• Formula: C H3 N4 Na O2
• Calculated formula: C H3 N4 Na O2
• SMILES: c1([nH]nnn1)[O-].[Na+].O
• Title of publication: Alkali and alkaline earth metal salts of tetrazolone: structurally interesting and excellently thermostable
• Authors of publication: He, Piao; Wu, Le; Wu, Jin-Ting; Yin, Xin; Gozin, Michael; Zhang, Jian-Guo
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 3.5385 ± 0.0002 Å
• b: 15.151 ± 0.0012 Å
• c: 8.3696 ± 0.0006 Å
• α: 90°
• β: 94.465 ± 0.002°
• γ: 90°
• Cell volume: 447.35 ± 0.05 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No