Information card for entry 4021476

Structure parameters

• Formula: C34 H48 Cu N8 O5 S2
• Calculated formula: C34 H48 Cu N9 O6 S2
• SMILES: [Cu]12(N(CCc3[n]1cccc3)C(=Nc1sc(n[n]21)C(C)(C)C)N1N=C(SC1c1ccccc1O)C(C)(C)C)(OC(=O)C)[OH2].O=CN(C)C.O=CN(C)C
• Title of publication: Synthesis of Azolyl Carboximidamides as Ligands for Zn(II) and Cu(II): Application of the Zn(II) Complexes as Catalysts for the Copolymerization of Carbon Dioxide and Epoxides
• Authors of publication: Martin Walther; Kurt Wermann; Marion Lutsche; Wolfgang Günther; Helmar Görls; Ernst Anders
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1399 - 1406
• a: 12.837 ± 0.002 Å
• b: 22.303 ± 0.002 Å
• c: 13.85 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3965.3 ± 0.8 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No