Information card for entry 7221149

Structure parameters

• Formula: C18 H13 Cu N3 O6
• Calculated formula: C18 H13 Cu N3 O6
• SMILES: [Cu]12(OC(=O)c3[n]1cc(cc3)C(=O)[O-])[n]1ccccc1C(c1[n]2cccc1)(O)O
• Title of publication: Water-induced phase transformation of a CuIIcoordination framework with pyridine-2,5-dicarboxylate and di-2-pyridyl ketone: synchrotron radiation analysis
• Authors of publication: Llano-Tomé, Francisco; Bazán, Begoña; Urtiaga, M. Karmele; Barandika, Gotzone; Fidalgo-Marijuan, Arkaitz; Fernández de Luis, Roberto; Arriortua, María I.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 33
• Pages of publication: 6346
• a: 7.497 ± 0.0005 Å
• b: 19.8283 ± 0.0016 Å
• c: 23.844 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3544.5 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1045
• Residual factor for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections: 0.0976
• Weighted residual factors for significantly intense reflections: 0.0972
• Goodness-of-fit parameter for all reflections: 2.84
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.827 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No