Information card for entry 4507148

Structure parameters

• Formula: C39 H51 Cu N2 O
• Calculated formula: C39 H51 Cu N2 O
• SMILES: [Cu](C#CCCCO)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1(ccccc1)C
• Title of publication: Intramolecular Hydroalkoxylation and Hydroamination of Alkynes Catalyzed by Cu(I) Complexes Supported byN-Heterocyclic Carbene Ligands
• Authors of publication: Pouy, Mark J.; Delp, Samuel A.; Uddin, Jamal; Ramdeen, Vijay M.; Cochrane, Nikki A.; Fortman, George C.; Gunnoe, T. Brent; Cundari, Thomas R.; Sabat, Michal; Myers, William H.
• Journal of publication: ACS Catalysis
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 2182
• a: 12.747 ± 0.001 Å
• b: 14.427 ± 0.001 Å
• c: 19.799 ± 0.001 Å
• α: 90°
• β: 96.74 ± 0.01°
• γ: 90°
• Cell volume: 3615.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No