Information card for entry 4133621

Structure parameters

• Formula: C32 H43 Cl4 N O
• Calculated formula: C32 H43 Cl4 N O
• SMILES: [Cl-].ClC(Cl)Cl.O=C(C1=[N+](c2c(cccc2C(C)C)C(C)C)C(CC1(CC)CC)(C)C)/C=C/c1ccccc1
• Title of publication: What Are the Radical Intermediates in Oxidative N-Heterocyclic Carbene Organocatalysis?
• Authors of publication: Regnier, Vianney; Romero, Erik A.; Molton, Florian; Jazzar, Rodolphe; Bertrand, Guy; Martin, David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 2
• Pages of publication: 1109 - 1117
• a: 13.0915 ± 0.0005 Å
• b: 16.6801 ± 0.0006 Å
• c: 17.3486 ± 0.0007 Å
• α: 90°
• β: 101.572 ± 0.002°
• γ: 90°
• Cell volume: 3711.4 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No