Information card for entry 4103368

Structure parameters

• Chemical name: bis(triaminoguanidiunium) (5Z,5'Z)-4,4'-(ethane-1,2-diyl)bis(5-(nitroimino) -4,5-dihydrotetrazol-1-ide) hydrate
• Formula: C6 H24 N24 O5
• Calculated formula: C6 H24 N24 O5
• SMILES: n1([n-]nnc1=NN(=O)=O)CCn1[n-]nnc1=NN(=O)=O.C(=[NH+]N)(NN)NN.C(=[NH+]N)(NN)NN.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: 14.1339 ± 0.0017 Å
• b: 22.245 ± 0.003 Å
• c: 6.8288 ± 0.0008 Å
• α: 90°
• β: 94.726 ± 0.002°
• γ: 90°
• Cell volume: 2139.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0713
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No