Information card for entry 2210944

Structure parameters

• Chemical name: Diaquabis[5-(pyrazin-2-yl)tetrazolato]cadmium(II)
• Formula: C10 H10 Cd N12 O2
• Calculated formula: C10 H10 Cd N12 O2
• SMILES: c12c3cncc[n]3[Cd]3(n2nnn1)([n]1c(cncc1)c1nnnn31)([OH2])[OH2]
• Title of publication: Diaquabis[5-(pyrazin-2-yl)tetrazolato]cadmium(II)
• Authors of publication: Wen-Dong Song; Dan-Li Xi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: m2841 - m2842
• a: 5.899 ± 0.0003 Å
• b: 12.0111 ± 0.0005 Å
• c: 10.9441 ± 0.0006 Å
• α: 90°
• β: 104.005 ± 0.003°
• γ: 90°
• Cell volume: 752.38 ± 0.07 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes