Information card for entry 2202358

Structure parameters

• Chemical name: Dimethyl 5-oxo-4,5-dihydro-1,2,3,4-tetrazole-1,4-dicarboxylate
• Formula: C5 H6 N4 O5
• Calculated formula: C5 H6 N4 O5
• SMILES: n1(nnn(c1=O)C(=O)OC)C(=O)OC
• Title of publication: Dimethyl 5-oxo-4,5-dihydro-1<i>H</i>-tetrazole-1,4-dicarboxylate
• Authors of publication: Crockett, Rowena; Forrester, Alexander R.; Howie, R. Alan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o1347 - o1348
• a: 10.023 ± 0.017 Å
• b: 15.92 ± 0.03 Å
• c: 12.123 ± 0.015 Å
• α: 90°
• β: 115.67 ± 0.11°
• γ: 90°
• Cell volume: 1744 ± 5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1468
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.2086
• Weighted residual factors for all reflections included in the refinement: 0.2474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No