Information card for entry 7042503

Structure parameters

• Common name: tetraammino copper(II) dinitraminobitetrazolate monohydrate
• Chemical name: tetraammino copper(II) dinitraminobitetrazolate monohydrate
• Formula: C2 H14 Cu N16 O5
• Calculated formula: C2 H14 Cu N16 O5
• SMILES: N(=O)([O-])=Nn1c(c2n(nnn2)N=N([O-])=O)nnn1.O.[Cu]([NH3])([NH3])([NH3])[NH3]
• Title of publication: Metal salts and complexes of 1,1'-dinitramino-5,5'-bitetrazole.
• Authors of publication: Szimhardt, Norbert; Bölter, Marc F; Born, Maximilian; Klapötke, Thomas M; Stierstorfer, Jörg
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 15
• Pages of publication: 5033 - 5040
• a: 11.4131 ± 0.0005 Å
• b: 7.4648 ± 0.0003 Å
• c: 17.2079 ± 0.0008 Å
• α: 90°
• β: 98.739 ± 0.005°
• γ: 90°
• Cell volume: 1449.03 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No