Information card for entry 7043739

Structure parameters

• Formula: C32 H40 Cu2 N12 O14
• Calculated formula: C32 H40 Cu2 N12 O14
• SMILES: c1cnc[n]2c1C(=O)N1c3cc(N4C(=O)c5[n]([Cu]64([n]4cnccc4C(=O)N6c4cc(N6C(=O)c7[n](cncc7)[Cu]216[OH2])ccc4)[OH2])cncc5)ccc3.O.O.O.O.O.O.O.O
• Title of publication: Synthetic ability of dinuclear mesocates containing 1,3-bis(diazinecarboxamide)benzene bridging ligands to form complexes of increased nuclearity. Crystal structures, magnetic properties and theoretical studies.
• Authors of publication: Palacios, Maria A.; Morlieras, Jessica; Herrera, Juan Manuel; Mota, Antonio J.; Brechin, Euan K.; Triki, Smail; Colacio, Enrique
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 23.397 ± 0.006 Å
• b: 11.832 ± 0.003 Å
• c: 15.242 ± 0.004 Å
• α: 90°
• β: 99.617 ± 0.005°
• γ: 90°
• Cell volume: 4160.2 ± 1.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1072
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.1861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No