Information card for entry 7055856

Structure parameters

• Formula: C16 H22 Cu N8 O6
• Calculated formula: C16 H22 Cu N8 O6
• SMILES: Cc1cc2[n]([nH]1)[Cu]1([n]3c(cc(C)[nH]3)C(=O)O1)([n]1c[nH]cc1)([n]1c[nH]cc1)OC2=O.O.O
• 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: 8.4875 ± 0.0009 Å
• b: 14.7989 ± 0.0015 Å
• c: 8.7734 ± 0.0009 Å
• α: 90°
• β: 101.334 ± 0.002°
• γ: 90°
• Cell volume: 1080.5 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No