Information card for entry 1551256

Structure parameters

• Chemical name: bis(3-hydroxy-1-methyl-4-pyridinecarboxylato)-monoaqua-copper(II) trihydrate
• Formula: C14 H20 Cu N2 O10
• Calculated formula: C14 H20 Cu N2 O10
• SMILES: [Cu]12(OC(=O)c3c(=[O]1)cn(C)cc3)([O]=c1c(C(=O)O2)ccn(c1)C)[OH2].O.O.O
• Title of publication: Relationship between solid state structure and solution stability of copper(ii)–hydroxypyridinecarboxylate complexes
• Authors of publication: May, Nóra V.; Gál, G. Tamás; Szentendrei, Zsolt; Korecz, László; May, Zoltán; Ferlin, Maria Grazia; Dean, Annalisa; Bombicz, Petra; Di Marco, Valerio B.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 27
• Pages of publication: 10699
• a: 6.6329 ± 0.0004 Å
• b: 9.5423 ± 0.0006 Å
• c: 13.8849 ± 0.0009 Å
• α: 85.573 ± 0.002°
• β: 89.691 ± 0.002°
• γ: 87.1 ± 0.002°
• Cell volume: 875.07 ± 0.1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No