Information card for entry 2233286

Structure parameters

• Chemical name: (<i>E</i>)-3,3'-(Diazene-1,2-diyl)bis(1-methyl-1,4,5,6- tetrahydropyrrolo[3,4-<i>c</i>]pyrazol-5-ium) dinitrate dihydrate
• Formula: C12 H22 N10 O8
• Calculated formula: C12 H22 N10 O8
• SMILES: c1(c2C[NH2+]Cc2n(n1)C)/N=N/c1c2c(C[NH2+]C2)n(C)n1.N(=O)(=O)[O-].O.N(=O)(=O)[O-].O
• Title of publication: (<i>E</i>)-3,3'-(Diazene-1,2-diyl)bis(1-methyl-1,4,5,6-tetrahydropyrrolo[3,4-<i>c</i>]pyrazol-5-ium) dinitrate dihydrate
• Authors of publication: Chen, Jin-Mei; Zhao, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o151
• a: 6.2344 ± 0.0012 Å
• b: 7.7725 ± 0.0016 Å
• c: 9.7071 ± 0.0019 Å
• α: 99.56 ± 0.03°
• β: 92.49 ± 0.03°
• γ: 92.84 ± 0.03°
• Cell volume: 462.64 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0598
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes