Information card for entry 7052901

Structure parameters

• Common name: Sodium 1-(Carboxylatomethyl-3,5-diaminotriazole dihydrate)
• Chemical name: Sodium 1-(Carboxylatomethyl-3,5-diaminotriazole dihydrate)
• Formula: C4 H10 N5 Na O4
• Calculated formula: C4 H10 N5 Na O4
• SMILES: [Na+].[O-]C(=O)Cn1nc(nc1N)N.O.O
• Title of publication: Synthesis and reactivity of an unexpected highly sensitive 1-carboxymethyl-3-diazonio-5-nitrimino-1,2,4-triazole
• Authors of publication: Klapötke, Thomas M.; Nordheider, Andreas; Stierstorfer, Jörg
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 7
• Pages of publication: 1463
• a: 9.5655 ± 0.0009 Å
• b: 8.3881 ± 0.0007 Å
• c: 10.9272 ± 0.0011 Å
• α: 90°
• β: 91.718 ± 0.008°
• γ: 90°
• Cell volume: 876.36 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 0.801
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No