Information card for entry 4331494

Structure parameters

• Chemical name: 1,5-Diamino-1H-tetrazolium iodide
• Formula: C2 H7 I N6
• Calculated formula: C2 H7 I N6
• SMILES: [I-].n1(nn[n+](c1N)C)N
• Title of publication: Derivatives of 1,5-Diamino-1H-tetrazole: A New Family of Energetic Heterocyclic-Based Salts
• Authors of publication: Gálvez-Ruiz, Juan Carlos; Holl, Gerhard; Karaghiosoff, Konstantin; Klapötke, Thomas M.; Löhnwitz, Karolin; Mayer, Peter; Nöth, Heinrich; Polborn, Kurt; Rohbogner, Christoph J.; Suter, Max; Weigand, Jan J.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Journal issue: 12
• Pages of publication: 4237 - 4253
• a: 8.9104 ± 0.0009 Å
• b: 16.506 ± 0.0019 Å
• c: 5.4554 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 802.35 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No