Information card for entry 2231764

Structure parameters

• Chemical name: Ethane-1,2-diaminium bis{5-[4-(1<i>H</i>-tetrazol-5-yl)phenyl]tetrazolide} dihydrate
• Formula: C18 H24 N18 O2
• Calculated formula: C18 H24 N18 O2
• SMILES: c1(c2ccc(c3[n-]nnn3)cc2)[nH]nnn1.c1(c2ccc(c3[n-]nnn3)cc2)[nH]nnn1.C(C[NH3+])[NH3+].O.O
• Title of publication: Ethane-1,2-diaminium bis{5-[4-(1<i>H</i>-tetrazol-5-yl)phenyl]tetrazolide} dihydrate
• Authors of publication: Li, Chun-Rong; Xia, Zheng-Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2481
• a: 7.3918 ± 0.0009 Å
• b: 12.4699 ± 0.0016 Å
• c: 13.6367 ± 0.0017 Å
• α: 89.774 ± 0.002°
• β: 78.556 ± 0.002°
• γ: 74.153 ± 0.002°
• Cell volume: 1183.5 ± 0.3 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: 0.0533
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes