Information card for entry 4066690

Structure parameters

• Formula: C28 H36 Cu F3 N2 O3 S
• Calculated formula: C28 H36 Cu F3 N2 O3 S
• SMILES: [Cu](OS(=O)(=O)C(F)(F)F)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Unexpected C(carbene)-X (X: I, Br, Cl) Reductive Elimination From N-Heterocyclic Carbene Copper Halide Complexes Under Oxidative Conditions.
• Authors of publication: Lin, Bo-Lin; Kang, Peng; Stack, T Daniel P
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 3683 - 3685
• a: 10.4856 ± 0.0004 Å
• b: 14.0928 ± 0.0005 Å
• c: 20.2195 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2987.87 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No