Information card for entry 4503868

Structure parameters

• Formula: C57 H81 Cl6 Cu3 N15 O27
• Calculated formula: C57 H75 Cl6 Cu3 N15 O27
• SMILES: [Cu]12([n]3c4cccc3C=[N]2C[C@H]2CCC[C@@H](C[N]3[Cu]5([N]#CC)([N](C[C@H]6CCC[C@@H](C[N]7[Cu]8([N](C[C@H]9CCC[C@@H](C[N]1=C4)C9)=Cc1cccc(C=7)[n]81)([N]#CC)[N]#CC)C6)=Cc1cccc(C=3)[n]51)([OH2])[OH2])C2)([N]#CC)[N]#CC.C(#N)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: Trinuclear Copper(II) Endomacrocyclic Complex with a New Nonaazamacrocyclic Ligand Showing a Trapped Perchlorate Anion
• Authors of publication: Fernández-Fernández, M. del Carmen; Bastida, Rufina; Macías, Alejandro; Pérez-Lourido, Paulo; Valencia, Laura
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 3924
• a: 30.238 ± 0.005 Å
• b: 12.8652 ± 0.0012 Å
• c: 39.247 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15268 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No