Information card for entry 7104405

Structure parameters

• Common name: 5-(nitroimino)hexahydroimidazo(4,5)imidazol-2-iminium 5-(2- nitroguanidino)tetrazol-1-ide hydrate
• Chemical name: 5-(nitroimino)hexahydroimidazo[4,5]imidazol-2-iminium 5-(2-nitroguanidino)tetrazol-1-ide hydrate
• Formula: C6 H13 N15 O5
• Calculated formula: C6 H13 N15 O5
• SMILES: c1(n[n-]nn1)NC(=N\N(=O)=O)\N.C\1(=N\N(=O)=O)N[C@H]2[NH+]=C(N)N[C@H]2N1.O.c1(n[n-]nn1)NC(=N\N(=O)=O)\N.C\1(=N\N(=O)=O)N[C@@H]2[NH+]=C(N)N[C@@H]2N1.O
• Title of publication: Nitrogen-rich nitroguanidyl-functionalized tetrazolate energetic salts.
• Authors of publication: Wang, Ruihu; Guo, Yong; Zeng, Zhuo; Shreeve, Jean'ne M
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 19
• Pages of publication: 2697 - 2699
• a: 8.2741 ± 0.0004 Å
• b: 8.492 ± 0.0004 Å
• c: 11.3507 ± 0.0008 Å
• α: 102.566 ± 0.002°
• β: 98.514 ± 0.002°
• γ: 108.446 ± 0.002°
• Cell volume: 717.9 ± 0.07 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0426
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No