Information card for entry 7130213

Structure parameters

• Formula: C29 H27 N Se
• Calculated formula: C29 H27 N Se
• 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: 14.5039 ± 0.0011 Å
• b: 10.7587 ± 0.0009 Å
• c: 14.0722 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2195.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No