Information card for entry 4335261

Structure parameters

• Common name: CuTNTz
• Chemical name: copper bis(5-trinitromethyltetrazolate) amine
• Formula: C4 H9 Cu N17 O12
• Calculated formula: C4 H9 Cu N17 O12
• SMILES: c1(C(N(=O)=O)(N(=O)=O)N(=O)=O)nn([Cu](n2nc(C(N(=O)=O)(N(=O)=O)N(=O)=O)nn2)([NH3])([NH3])[NH3])nn1
• Title of publication: Energetic High-Nitrogen Compounds: 5-(Trinitromethyl)-2H-tetrazole and -tetrazolates, Preparation, Characterization, and Conversion into 5-(Dinitromethyl)tetrazoles
• Authors of publication: Ralf Haiges; Karl O. Christe
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 7249 - 7260
• a: 7.6843 ± 0.0002 Å
• b: 12.1514 ± 0.0003 Å
• c: 19.8358 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1852.17 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No