Information card for entry 7130214

Structure parameters

• Formula: C24 H24 Cl4 Cu N
• Calculated formula: C24 H24 Cl4 Cu N
• SMILES: [Cu](Cl)=C1N(C(C2=CC3c4c(C12c1ccccc31)cccc4)(C)C)C(C)C.ClC(Cl)Cl
• Title of publication: Cyclic (amino)(barrelene)carbenes: An original family of CAACs through a Novel Synthetic Pathway
• Authors of publication: Serrato, Melinda; Mohand, Melaimi; Bertrand, Guy
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 10.6 ± 0.0011 Å
• b: 13.4559 ± 0.0014 Å
• c: 17.58 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2507.5 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No