Information card for entry 2021667

Structure parameters

• Chemical name: <i>catena</i>-Poly[[triaquacadmium(II)]-μ-croconato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^3^,<i>O</i>^4^]
• Formula: C5 H6 Cd O8
• Calculated formula: C5 H6 Cd O8
• SMILES: [Cd]12(OC3=C(O1)C(=O)C(=O)C3=O)([OH2])([OH2])([OH2])[O]=C1C(=[O]2)C2=C(O[Cd](O2)([OH2])([OH2])[OH2])C1=O
• Title of publication: Coordination polymers of Cd^II^ and Pb^II^ with croconate show remarkable differences in coordination patterns: a structural and spectroscopic study
• Authors of publication: Silverman, Joshua A.; Mathivathanan, Logesh; Govor, Evgen V.; Raptis, Raphael G.; Kavallieratos, Konstantinos
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 7
• a: 6.5123 ± 0.0003 Å
• b: 8.8174 ± 0.0004 Å
• c: 13.8763 ± 0.0006 Å
• α: 90°
• β: 96.053 ± 0.001°
• γ: 90°
• Cell volume: 792.36 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 297.96 K
• Number of distinct elements: 4
• 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: 0.0166
• Residual factor for significantly intense reflections: 0.0146
• Weighted residual factors for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections included in the refinement: 0.0381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes