Information card for entry 7062429

Structure parameters

• Formula: C16 H16 Cu2 N8 O10
• Calculated formula: C16 H16 Cu2 N8 O10
• SMILES: [Cu]123(OC(=O)c4n2[n]2[Cu]5(OC(=O)c2c4)(OC(=O)c2[n]5n3c(C(=O)O1)c2)[OH2])[OH2].[nH]1c[nH+]cc1.[nH]1c[nH+]cc1
• Title of publication: Synthesis, X-ray structures, and magnetic properties of seven polynuclear Cu(ii) complexes containing pyrazole-3,5-dicarboxylate with various ancillary ligands
• Authors of publication: Klongdee, Fatima; Sasada, Yuto; Nakano, Motohiro; Chainok, Kittipong; Youngme, Sujittra; Boonmak, Jaursup
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 20
• Pages of publication: 9669 - 9680
• a: 7.786 ± 0.004 Å
• b: 11.835 ± 0.005 Å
• c: 12.18 ± 0.006 Å
• α: 69.541 ± 0.014°
• β: 85.096 ± 0.016°
• γ: 88.432 ± 0.015°
• Cell volume: 1047.7 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1293
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1835
• Weighted residual factors for all reflections included in the refinement: 0.204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No