Information card for entry 4332188

Structure parameters

• Formula: C39 H48 Cu3 N18 O24
• Calculated formula: C39 H36 Cu3 N18 O24
• SMILES: [Cu]12([N](c3nc(nc(n3)N3Cc4[n]([Cu]([n]5c(C3)cccc5)(ON(=O)=O)([OH2])[OH2])cccc4)N3Cc4[n]([Cu]([n]5c(C3)cccc5)([OH2])([OH2])[OH2])cccc4)(Cc3[n]1cccc3)Cc1[n]2cccc1)(ON(=O)=O)[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Crystallographic Evidence of Nitrate−π Interactions Involving the Electron-Deficient 1,3,5-Triazine Ring
• Authors of publication: Maheswari, Palanisamy Uma; Modec, Barbara; Pevec, Andrej; Kozlevčar, Bojan; Massera, Chiara; Gamez, Patrick; Reedijk, Jan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 6637 - 6645
• a: 13.476 ± 0.005 Å
• b: 25.455 ± 0.005 Å
• c: 16.537 ± 0.005 Å
• α: 90 ± 0.005°
• β: 101.635 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 5556 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0704
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No