Information card for entry 4103370

Structure parameters

• Chemical name: Carbohydrazidium (5E,5'E)-4,4'-(ethane-1,2-diylbis(oxy))bis(5-(nitroimino) -4,5-dihydrotetrazol-1-ide) dihydrate
• Formula: C5 H16 N16 O9
• Calculated formula: C5 H16 N16 O9
• SMILES: n1(nnnc1N=N([O-])=O)OCCOn1nnnc1N=N([O-])=O.C(=O)(N[NH3+])N[NH3+].O.O
• Title of publication: Nitroimino-tetrazolates and Oxy-nitroimino-tetrazolates
• Authors of publication: Young-Hyuk Joo; Jean'ne M. Shreeve
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15081 - 15090
• a: 7.7035 ± 0.0003 Å
• b: 10.8458 ± 0.0004 Å
• c: 10.9203 ± 0.0004 Å
• α: 79.481 ± 0.001°
• β: 76.778 ± 0.001°
• γ: 77.897 ± 0.001°
• Cell volume: 859.74 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No