Information card for entry 4087822

Structure parameters

• Formula: C44 H70 Cl2 Cu N2
• Calculated formula: C44 H70 Cl2 Cu N2
• SMILES: [Cu](Cl)=C1N(C=CN1c1c(cccc1C(CCC)CCC)C(CCC)CCC)c1c(cccc1C(CCC)CCC)C(CCC)CCC.ClCCCl
• Title of publication: Development of N-Heterocyclic Carbene‒Copper Complexes for 1,3-Halogen Migration
• Authors of publication: Schmid, Steven C.; Van Hoveln, Ryan; Rigoli, Jared W.; Schomaker, Jennifer M.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 16
• Pages of publication: 4164
• a: 12.008 ± 0.004 Å
• b: 18.286 ± 0.007 Å
• c: 21.544 ± 0.007 Å
• α: 65.84 ± 0.02°
• β: 82.773 ± 0.013°
• γ: 84.096 ± 0.011°
• Cell volume: 4275 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No