Information card for entry 7011070

Structure parameters

• Formula: C44 H66.5 Cl Cu N8.5 O6
• Calculated formula: C44 H66.5 Cl Cu N8.5 O6
• SMILES: [Cu]12(OC(=O)C)N(c3c(NC(=O)C)cccc3)C(=O)c3[n]1c(ccc3)C(=O)N2c1ccccc1NC(=O)C.[Cl-].[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.N#CC.N#CC
• Title of publication: C2-Symmetric ligands containing hydrogen bond donors: synthesis and properties of Cu(II) complexes of 2,6-bis[N,N'-(2-carboxamidophenyl)carbamoyl]pyridine
• Authors of publication: Zahida Shirin; Joel Thompson; Louise Liable-Sands; Glenn P. A. Yap; Arnold L. Rheingold; A. S. Borovik
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 8
• Pages of publication: 1714 - 1720
• a: 29.4699 ± 0.0002 Å
• b: 10.1365 ± 0.0002 Å
• c: 33.1137 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9891.8 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.303
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No