Information card for entry 1518508

Structure parameters

• Chemical name: [Se(SIMes)]
• Formula: C21 H26 N2 Se
• Calculated formula: C21 H26 N2 Se
• SMILES: [Se]=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: What can NMR spectroscopy of selenoureas and phosphinidenes teach us about the π-accepting abilities of N-heterocyclic carbenes?
• Authors of publication: Vummaleti, Sai V. C.; Nelson, David J.; Poater, Albert; Gómez-Suárez, Adrián; Cordes, David B.; Slawin, Alexandra M. Z.; Nolan, Steven P.; Cavallo, Luigi
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 1895
• a: 15.9194 ± 0.0019 Å
• b: 7.4418 ± 0.0007 Å
• c: 16.1915 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1918.2 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No