Information card for entry 7019193

Structure parameters

• Formula: C24 H34 Cu F6 N2 O9 S2
• Calculated formula: C24 H34 Cu F6 N2 O9 S2
• SMILES: c1(cc(cc(c1[N]1=C(C(=[N]([Cu]1([OH2])([OH2])[OH2])c1c(cc(cc1C)C)C)C)C)C)C)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Copper-catalyzed oxidation of azolines to azoles.
• Authors of publication: Dawsey, Anna C.; Li, Vincent; Hamilton, Kimberly C.; Wang, Jianmei; Williams, Travis J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 26
• Pages of publication: 7994 - 8002
• a: 10.4067 ± 0.0013 Å
• b: 12.5305 ± 0.0015 Å
• c: 12.5733 ± 0.0016 Å
• α: 90°
• β: 91.443 ± 0.002°
• γ: 90°
• Cell volume: 1639.1 ± 0.4 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No