Information card for entry 7042502

Structure parameters

• Common name: dicesium 1,1-dinitramino-5,5-bitetrazolate
• Chemical name: dicesium 1,1-dinitramino-5,5-bitetrazolate
• Formula: C2 Cs2 N12 O4
• Calculated formula: C2 Cs2 N12 O4
• SMILES: N(=Nn1c(c2nnnn2N=N([O-])=O)nnn1)([O-])=O.[Cs+].[Cs+]
• 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: 5.5885 ± 0.0002 Å
• b: 12.4847 ± 0.0004 Å
• c: 8.7893 ± 0.0003 Å
• α: 90°
• β: 92.25 ± 0.003°
• γ: 90°
• Cell volume: 612.76 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0216
• Residual factor for significantly intense reflections: 0.0172
• Weighted residual factors for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.0386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No