Information card for entry 1512660

Structure parameters

• Formula: C94 H68 Cl6 Cu3 N18 O24
• Calculated formula: C94 H68 Cl6 Cu3 N18 O24
• SMILES: [Cu]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3c1c1[n]2cccc1cc3)[n]1ccc(N)cc1.[Cu]123([n]4cccc5c4c4[n]1cccc4cc5)([n]1cccc4c1c1[n]3cccc1cc4)[n]1cccc3ccc4ccc[n]2c4c13.[Cu]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3ccc4ccc[n]2c4c13)[n]1ccc(N)cc1.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-]
• Title of publication: A special case of copper(II) complex having monodentate and uncoordinated 4-aminopyridine molecules stabilized by highly cooperative supramolecular interactions
• Authors of publication: Feng Xu; Tao Tao; Qian-Qian Liu; Jiao Geng; Wei Huang
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 392
• Pages of publication: 465 - 468
• a: 46.466 ± 0.006 Å
• b: 16.21 ± 0.002 Å
• c: 12.543 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9448 ± 2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1574
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1703
• Weighted residual factors for all reflections included in the refinement: 0.1956
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No