Information card for entry 7130955

Structure parameters

• Formula: C41 H41 Cl Cu N
• Calculated formula: C41 H41 Cl Cu N
• SMILES: Cl[Cu]=C1N(C(CC1(C)C)(C)C)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)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: 10.4977 ± 0.0003 Å
• b: 13.285 ± 0.0005 Å
• c: 14.4578 ± 0.0005 Å
• α: 116.579 ± 0.003°
• β: 91.872 ± 0.002°
• γ: 107.172 ± 0.003°
• Cell volume: 1690.51 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0899
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No