Information card for entry 7116025

Structure parameters

• Formula: C10 H20 Cl4 Cu2 N4 O4
• Calculated formula: C10 H20 Cl4 Cu2 N4 O4
• SMILES: CC1CC(C)=[N](O)[Cu]2([N]=1O)(Cl)[Cl][Cu]1([N](=C(C)CC(C)=[N]1O)O)(Cl)[Cl]2
• Title of publication: Circular serendipity: in situ ligand transformation for the self-assembly of an hexadecametallic [CuII16] wheel
• Authors of publication: Andreas K. Kostopoulos; Athanassios D. Katsenis; Jamie M. Frost; Vadim G. Kessler; Euan K. Brechin; Giannis S. Papaefstathiou
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 15002
• a: 13.184 ± 0.003 Å
• b: 12.091 ± 0.003 Å
• c: 11.922 ± 0.003 Å
• α: 90°
• β: 103.716 ± 0.003°
• γ: 90°
• Cell volume: 1846.3 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No