Information card for entry 1518507

Structure parameters

• Chemical name: [Se(IPrCl)]
• Formula: C27 H34 Cl2 N2 Se
• Calculated formula: C27 H34 Cl2 N2 Se
• SMILES: [Se]=C1N(C(Cl)=C(Cl)N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(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: 17.366 ± 0.003 Å
• b: 9.4565 ± 0.0013 Å
• c: 21.295 ± 0.003 Å
• α: 90°
• β: 109.08 ± 0.003°
• γ: 90°
• Cell volume: 3305 ± 0.9 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.224
• Weighted residual factors for all reflections included in the refinement: 0.2293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No