Information card for entry 4066950

Structure parameters

• Formula: C28 H36 Cu N3
• Calculated formula: C28 H36 Cu N3
• SMILES: [Cu](C#N)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• 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: 20.157 ± 0.005 Å
• b: 10.568 ± 0.002 Å
• c: 12.577 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2679.1 ± 1.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No