Information card for entry 4103803

Structure parameters

• Common name: calcium 5-azidotetrazolate pentahydrate
• Chemical name: calcium 5-azidotetrazolate pentahydrate
• Formula: C6 H32 Ca3 N42 O16
• Calculated formula: C6 H32 Ca3 N42 O16
• SMILES: c1(N=N#N)n(nnn1)[Ca]1([OH2])([OH2])([OH2])([OH2])[OH2][Ca]([OH2]1)(n1nnnc1N=N#N)([OH2])([OH2])([OH2])[OH2].c1([n-]nnn1)N=N#N.c1([n-]nnn1)N=N#N.[Ca]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].c1([n-]nnn1)N=N#N.c1([n-]nnn1)N=N#N
• Title of publication: The CN~7~^-^ anion
• Authors of publication: Klapötke, Thomas M.; Stierstorfer, Jörg
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Journal issue: 3
• Pages of publication: 1122 - 1134
• a: 24.448 ± 0.005 Å
• b: 6.616 ± 0.005 Å
• c: 28.057 ± 0.005 Å
• α: 90°
• β: 109.246 ± 0.005°
• γ: 90°
• Cell volume: 4285 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 200 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: 0.1036
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No