Information card for entry 7246771

Structure parameters

• Formula: C22 H32 Cu2 N6 O16
• Calculated formula: C22 H32 Cu2 N6 O16
• SMILES: [Cu]123(OC(=O)c4n2[n]2[Cu]5(OC(=O)c2c4)(OC(=O)c2[n]5n3c(C(=O)O1)c2)[OH2])[OH2].O.O.O.O.O.O.[nH+]1ccc(cc1)CCc1cc[nH+]cc1
• Title of publication: Variations in the structural composition of pyrazole-3,5-dicarboxylato Cu(ii) complexes with 1,2-di(4-pyridyl)ethane synthesized under different conditions
• Authors of publication: Klongdee, Fatima; Chainok, Kittipong; Youngme, Sujittra; Boonmak, Jaursup
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 25
• Pages of publication: 3628 - 3636
• a: 13.8496 ± 0.0003 Å
• b: 12.6696 ± 0.0003 Å
• c: 17.0775 ± 0.0003 Å
• α: 90°
• β: 96.397 ± 0.001°
• γ: 90°
• Cell volume: 2977.91 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No