Information card for entry 2213060

Structure parameters

• Chemical name: Bis(amantadinium) 5,5'-diazenediylditetrazolate dihydrate
• Formula: C22 H40 N12 O2
• Calculated formula: C22 H40 N12 O2
• SMILES: c1([n-]nnn1)N=Nc1[n-]nnn1.C1C2([NH3+])CC3CC1CC(C2)C3.O.C12(CC3CC(C1)CC(C2)C3)[NH3+].O
• Title of publication: Bis(amantadinium) 5,5'-diazenediylditetrazolate dihydrate
• Authors of publication: Wan-Long Pan; Xiang-Yu Chen; Chang-Wen Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1606 - o1608
• a: 9.789 ± 0.007 Å
• b: 12.614 ± 0.009 Å
• c: 10.961 ± 0.008 Å
• α: 90°
• β: 97.657 ± 0.011°
• γ: 90°
• Cell volume: 1341.4 ± 1.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.118
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes