Information card for entry 4082999

Structure parameters

• Formula: C29 H40 N2 O2 Se
• Calculated formula: C29 H40 N2 O2 Se
• SMILES: [Se]=C1N(C=CN1c1c(cc(OC)cc1C(C)C)C(C)C)c1c(cc(OC)cc1C(C)C)C(C)C
• Title of publication: Methoxy-FunctionalizedN-Heterocyclic Carbenes
• Authors of publication: Nelson, David J.; Collado, Alba; Manzini, Simone; Meiries, Sebastien; Slawin, Alexandra M. Z.; Cordes, David B.; Nolan, Steven P.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 8
• Pages of publication: 2048
• a: 9.514 ± 0.011 Å
• b: 13.957 ± 0.015 Å
• c: 21.38 ± 0.02 Å
• α: 90°
• β: 99.962 ± 0.013°
• γ: 90°
• Cell volume: 2796 ± 5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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 significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No