Information card for entry 2234533

Structure parameters

• Chemical name: Bis[(diaminomethylidene)azanium] 5-(1-oxido-1<i>H</i>-1,2,3,4-tetrazol-5-yl)- 1<i>H</i>-1,2,3,4-tetrazol-1-olate
• Formula: C4 H12 N14 O2
• Calculated formula: C4 H12 N14 O2
• SMILES: c1(n(nnn1)[O-])c1n(nnn1)[O-].C(=[NH2+])(N)N.C(=[NH2+])(N)N
• Title of publication: Bis[(diaminomethylidene)azanium] 5-(1-oxido-1<i>H</i>-1,2,3,4-tetrazol-5-yl)-1<i>H</i>-1,2,3,4-tetrazol-1-olate
• Authors of publication: Fan, Rong; Li, Ping; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1376
• a: 3.6477 ± 0.0003 Å
• b: 16.9661 ± 0.0012 Å
• c: 9.5465 ± 0.0007 Å
• α: 90°
• β: 97.465 ± 0.001°
• γ: 90°
• Cell volume: 585.8 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0406
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes