Information card for entry 7000677

Structure parameters

• Common name: copper ethylendiamine 5-nitrotetrazolate
• Chemical name: copper ethylendiamine 5-nitrotetrazolate
• Formula: C6 H16 Cu N14 O4
• Calculated formula: C6 H16 Cu N14 O4
• SMILES: c1([n-]nnn1)N(=O)=O.[Cu]12([NH2]CC[NH2]1)[NH2]CC[NH2]2.c1([n-]nnn1)N(=O)=O
• Title of publication: Safe 5-nitrotetrazolate anion transfer reagents
• Authors of publication: Klapötke, Thomas M.; Sabaté, Carles Miró
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 10
• Pages of publication: 1835 - 1841
• a: 7.52 ± 0.0001 Å
• b: 14.0124 ± 0.0002 Å
• c: 14.774 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1556.78 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No