Information card for entry 4325276

Structure parameters

• Formula: C40 H66 Cl Cu2 N12 O13
• Calculated formula: C40 H66 Cl Cu2 N12 O13
• SMILES: c12[n]3c(c(n1C)C)C(=O)N1[C@H](c4[n]5c(c(n4C)C)C(=O)N[C@H](C(C)C)c4[n]6c(c(n4C)C)C(=O)N4[C@H](c7[n](c(c(n7C)C)C(=O)N[C@@H]2C(C)C)[Cu]64(O[Cu]315[OH2])[OH2])C(C)C)C(C)C.[O-]Cl(=O)(=O)=O.O.O.c12[n]3c(c(n1C)C)C(=O)N1[C@@H](c4[n]5c(c(n4C)C)C(=O)N[C@@H](C(C)C)c4[n]6c(c(n4C)C)C(=O)N4[C@@H](c7[n](c(c(n7C)C)C(=O)N[C@H]2C(C)C)[Cu]64(O[Cu]315[OH2])[OH2])C(C)C)C(C)C.[O-]Cl(=O)(=O)=O.O.O
• Title of publication: Synthesis and CuII Coordination Chemistry of a Patellamide Derivative: Consequences of the Change from the Natural Thiazole/Oxazoline to the Artificial Imidazole Heterocycles
• Authors of publication: Peter Comba; Nina Dovalil; Graeme R. Hanson; Gerald Linti
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 5165 - 5174
• a: 11.876 ± 0.002 Å
• b: 11.599 ± 0.002 Å
• c: 18.24 ± 0.004 Å
• α: 90°
• β: 102.09 ± 0.03°
• γ: 90°
• Cell volume: 2456.8 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1206
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No