Information card for entry 4317709

Structure parameters

• Common name: Cu(PEA)(H2O)Cl
• Formula: C18 H17 Cl Cu N4 O2
• Calculated formula: C18 H17 Cl Cu N4 O2
• SMILES: [Cu]12(Cl)([OH2])[n]3ccccc3C(=O)N1C(c1[n]2cccc1)Cc1ncccc1
• Title of publication: Chiral Monomeric and Homochiral Dimeric Copper(II) Complexes of a New Chiral Ligand, N-(1,2-Bis(2-pyridyl)ethyl)pyridine-2-carboxamide: An Example of Molecular Self-Recognition
• Authors of publication: John M. Rowland; Marilyn M. Olmstead; Pradip K. Mascharak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 1545 - 1549
• a: 8.858 ± 0.0007 Å
• b: 17.1 ± 0.0014 Å
• c: 23.528 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3563.8 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0501
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No