Information card for entry 7130956

Structure parameters

• Formula: C41 H41 Cl Cu N O
• Calculated formula: C41 H41 Cl Cu N O
• SMILES: [Cu](Cl)=C1N(C(CC1(C)C)(C)C)c1c(cc(OC)cc1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
• Title of publication: CAAC–IPr*: Easily Accessible, Highly Sterically-Hindered Cyclic (Alkyl)(Amino)Carbenes
• Authors of publication: Chu, Wenchao; Zhou, Tongliang; Bisz, Elwira; Dziuk, Blazej; Lalancette, Roger A.; Szostak, Roman; Szostak, Michal
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 18.9464 ± 0.0002 Å
• b: 10.4063 ± 0.0001 Å
• c: 17.4414 ± 0.0002 Å
• α: 90°
• β: 100.363 ± 0.001°
• γ: 90°
• Cell volume: 3382.69 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No