Information card for entry 4133623

Structure parameters

• Formula: C37 H46 N O
• Calculated formula: C37 H46 N O
• SMILES: O=C(C=C(c1ccccc1)c1ccccc1)C1=[N](c2c(cccc2C(C)C)C(C)C)C(CC1(CC)CC)(C)C
• 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: 29.5873 ± 0.0011 Å
• b: 9.0822 ± 0.0004 Å
• c: 23.4041 ± 0.0008 Å
• α: 90°
• β: 103.805 ± 0.002°
• γ: 90°
• Cell volume: 6107.4 ± 0.4 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No