Information card for entry 4066951

Structure parameters

• Formula: C29 H36 Cu F6 N3 O4 S2
• Calculated formula: C29 H36 Cu F6 N3 O4 S2
• SMILES: FC(F)(F)S(=O)(=O)N([Cu]=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)S(=O)(=O)C(F)(F)F
• Title of publication: A Versatile Cuprous Synthon: [Cu(IPr)(OH)] (IPr = 1,3 bis(diisopropylphenyl)imidazol-2-ylidene)
• Authors of publication: Fortman, George C.; Slawin, Alexandra M. Z.; Nolan, Steven P.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 3966
• a: 16.188 ± 0.006 Å
• b: 10.971 ± 0.003 Å
• c: 19.954 ± 0.007 Å
• α: 90°
• β: 112.5 ± 0.007°
• γ: 90°
• Cell volume: 3274 ± 1.9 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.1882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No