Information card for entry 4103369

Structure parameters

• Chemical name: (1,1'-(ethane-1,2-diylbis(oxy))bis(1H-tetrazole-1(4H)-yl-5(4H)-ylidene)) dinitramide dihydrate
• Formula: C4 H10 N12 O8
• Calculated formula: C4 H10 N12 O8
• SMILES: C1(N(OCCON2C(NN=N2)=NN(=O)=O)N=NN1)=NN(=O)=O.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: 26.767 ± 0.006 Å
• b: 4.8803 ± 0.001 Å
• c: 10.707 ± 0.002 Å
• α: 90°
• β: 92.639 ± 0.003°
• γ: 90°
• Cell volume: 1397.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No