Information card for entry 4102484

Structure parameters

• Formula: C34 H39 N2 O
• Calculated formula: C34 H39 N2 O
• SMILES: O=C(C1N([C]N(C=1)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1ccccc1
• Title of publication: Synthesis of 4- and 4,5-Functionalized Imidazol-2-ylidenes from a Single 4,5-Unsubstituted Imidazol-2-ylidene
• Authors of publication: Daniel Mendoza-Espinosa; Bruno Donnadieu; Guy Bertrand
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 7264 - 7265
• a: 12.148 ± 0.003 Å
• b: 11.807 ± 0.002 Å
• c: 20.471 ± 0.003 Å
• α: 90°
• β: 90.269 ± 0.015°
• γ: 90°
• Cell volume: 2936.2 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.219
• Weighted residual factors for all reflections included in the refinement: 0.2273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No