Information card for entry 7055857

Structure parameters

• Formula: C10 H16 Cu2 N4 O8
• Calculated formula: C10 H16 Cu2 N4 O8
• SMILES: Cc1cc2C(=O)O[Cu]3(n2[n]1[Cu]1(n2c(cc(C)[n]32)C(=O)O1)([OH2])[OH2])([OH2])[OH2]
• Title of publication: Effect of N ancillary ligands on the structure, nuclearity and magnetic behavior of Cu(ii)‒pyrazolecarboxylate complexes
• Authors of publication: Cheng, Meiling; Sun, Lin; Han, Wei; Wang, Shen; Liu, Qi; Sun, Xiaoqiang; Xi, Haitao
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 12
• Pages of publication: 10504
• a: 12.4984 ± 0.0011 Å
• b: 7.2846 ± 0.0011 Å
• c: 17.4974 ± 0.0019 Å
• α: 90°
• β: 102.95 ± 0.003°
• γ: 90°
• Cell volume: 1552.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No