Information card for entry 2108589

Structure parameters

• Formula: C52 H28 Cu2 N12 O24
• Calculated formula: C52 H28 Cu2 N12 O24
• SMILES: c1ccc2c3c4c(cc2)ccc[n]4[Cu]2([n]13)(OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)[O]=C(c1cc(cc(c1)N(=O)=O)N(=O)=O)O[Cu]1([n]3c4c5c(ccc[n]15)ccc4ccc3)(OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)[O]=C(O2)c1cc(cc(c1)N(=O)=O)N(=O)=O
• Title of publication: Intermolecular interaction energies and magnetic properties of spin-isolated multinuclear Cu^II^ complexes
• Authors of publication: Torres, Juan F.; Bello-Vieda, Nestor J.; Macías, Mario A.; Rabelo, Renato; Lloret, Francisco; Muñoz-Castro, Alvaro; Hurtado, John J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 2
• a: 11.285 ± 0.003 Å
• b: 26.65 ± 0.003 Å
• c: 9.4293 ± 0.0017 Å
• α: 90°
• β: 111.31 ± 0.02°
• γ: 90°
• Cell volume: 2641.9 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0782
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes