Information card for entry 4133620

Structure parameters

• Formula: C36 H45 Cl N2 O
• Calculated formula: C36 H45 Cl N2 O
• SMILES: [Cl-].O=C(C1=[N+](c2c(C(C)C)cccc2C(C)C)CCN1c1c(C(C)C)cccc1C(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: 10.666 ± 0.0018 Å
• b: 12.0616 ± 0.0019 Å
• c: 15.045 ± 0.003 Å
• α: 92.005 ± 0.005°
• β: 110.621 ± 0.005°
• γ: 115.023 ± 0.005°
• Cell volume: 1602.4 ± 0.5 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 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: 0.0378
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No