Information card for entry 7106044

Structure parameters

• Formula: C143 H121 Cl6 Cu4 N17 O44
• Calculated formula: C143 H121 Cl6 Cu4 N17 O44
• SMILES: [Cu]1234([Cu]5([O]=C([C@H](CC(N)=[O][Cu]6789[Cu]([O]=C([C@H](CC(N)=[O]5)N5C(=O)c%10c%11c(C5=O)cccc%11ccc%10)O6)(OC([C@H](CC(=O)N)N5C(=O)c6c%10c(C5=O)cccc%10ccc6)=[O]7)(OC([C@H](CC(=O)N)N5C(=O)c6c7c(C5=O)cccc7ccc6)=[O]8)([O]=C([C@H](CC(=O)N)N5C(=O)c6c7c(C5=O)cccc7ccc6)O9)[OH]C)N5C(=O)c6c7c(C5=O)cccc7ccc6)O1)(OC([C@H](CC(=O)N)N1C(=O)c5c6c(C1=O)cccc6ccc5)=[O]2)([O]=C([C@H](CC(=O)N)N1C(=O)c2c5c(C1=O)cccc5ccc2)O3)OC([C@H](CC(=O)N)N1C(=O)c2c3c(C1=O)cccc3ccc2)=[O]4)[n]1ccccc1.CO.CO.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.CCOCC
• Title of publication: Copper(II) carboxylate tetramers formed from an enantiopure ligand containing a p-stacking supramolecular synthon: single-crystal to single-crystal enantioselective ligand exchange
• Authors of publication: Daniel L. Reger; Jacob Horger; Mark D. Smith
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 2805
• a: 15.3235 ± 0.0005 Å
• b: 21.9549 ± 0.0008 Å
• c: 50.9472 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17140 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1038
• 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: No