Information card for entry 2108588

Structure parameters

• Formula: C24 H14 Cu N6 O12
• Calculated formula: C24 H14 Cu N6 O12
• 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: 11.2998 ± 0.0018 Å
• b: 25.77 ± 0.003 Å
• c: 9.3086 ± 0.0012 Å
• α: 90°
• β: 111.894 ± 0.016°
• γ: 90°
• Cell volume: 2515.1 ± 0.7 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: 0.0623
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes