Information card for entry 7060259

Structure parameters

• Formula: C24 H25 Cl2 Cu N5 O9
• Calculated formula: C24 H25 Cl2 Cu N5 O9
• SMILES: [Cu]123([OH]c4c(C[N]2(Cc2[n]1c1ccccc1n2C)Cc1[n]3cccc1)cccc4)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• 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: 17.5941 ± 0.0009 Å
• b: 12.3401 ± 0.0007 Å
• c: 12.9129 ± 0.0007 Å
• α: 90°
• β: 100.26 ± 0.002°
• γ: 90°
• Cell volume: 2758.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0919
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No