Information card for entry 7060257

Structure parameters

• Formula: C27 H27 Cl2 Cu N5 O9
• Calculated formula: C27 H27 Cl2 Cu N5 O9
• SMILES: [Cu]123([OH]c4ccccc4C[N]3(Cc3[n]2c2c(cccc2)cc3)Cc2[n]1cccc2)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: The reversible inter-conversion of copper(ii) dimers bearing phenolate-based ligands in their monomers: theoretical and experimental viewpoints
• Authors of publication: Agarwal, Pratibha; Kumar, Akhilesh; Richa,; Verma, Indresh; Erande, Rohan D.; Kłak, Julia; Mota, Antonio J.; Arora, Himanshu; Rajput, Amit
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 3
• Pages of publication: 1203 - 1215
• a: 10.8838 ± 0.0004 Å
• b: 11.2775 ± 0.0004 Å
• c: 13.4147 ± 0.0005 Å
• α: 99.504 ± 0.001°
• β: 105.864 ± 0.001°
• γ: 105.718 ± 0.001°
• Cell volume: 1472.87 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No