Information card for entry 2243417

Structure parameters

• Chemical name: Poly[aquahemi[μ~2~-3,6-bis(pyrimidin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine](μ~3~-sulfato)cadmium(II)]
• Formula: C5 H6 Cd N4 O5 S
• Calculated formula: C5 H6 Cd N4 O5 S
• Title of publication: Crystal structure of a cadmium sulfate coordination polymer based on the 3,6-bis(pyrimidin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine ligand
• Authors of publication: Jiajaroen, Suwadee; Chainok, Kittipong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 6
• Pages of publication: 958 - 961
• a: 9.3 ± 0.0003 Å
• b: 7.9798 ± 0.0002 Å
• c: 13.2586 ± 0.0004 Å
• α: 90°
• β: 106.872 ± 0.001°
• γ: 90°
• Cell volume: 941.6 ± 0.05 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• 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: 0.0144
• Residual factor for significantly intense reflections: 0.0144
• Weighted residual factors for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes