Information card for entry 2021756

Structure parameters

• Chemical name: Diaquabis(thiazole-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)cadmium(II)
• Formula: C8 H8 Cd N2 O6 S2
• Calculated formula: C8 H8 Cd N2 O6 S2
• SMILES: C1(=O)c2[n](ccs2)[Cd]2([OH2])(O1)([OH2])OC(=O)c1scc[n]21
• Title of publication: Crystal structures and Hirshfeld surface analysis of transition-metal complexes of 1,3-azolecarboxylic acids
• Authors of publication: Meundaeng, Natthaya; Prior, Timothy John; Rujiwatra, Apinpus
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 9
• a: 5.0198 ± 0.0005 Å
• b: 19.052 ± 0.002 Å
• c: 6.8982 ± 0.0007 Å
• α: 90°
• β: 109.281 ± 0.007°
• γ: 90°
• Cell volume: 622.72 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0225
• Residual factor for significantly intense reflections: 0.0191
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.0469
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes