Information card for entry 7060258

Structure parameters

• Formula: C48 H43 Cl2 Cu2 N7 O10
• Calculated formula: C48 H43 Cl2 Cu2 N7 O10
• 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: 15.0585 ± 0.0008 Å
• b: 13.6007 ± 0.0007 Å
• c: 22.7597 ± 0.0012 Å
• α: 90°
• β: 99.915 ± 0.002°
• γ: 90°
• Cell volume: 4591.7 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No