Information card for entry 1518511

Structure parameters

• Chemical name: [Se(Tr4)]
• Formula: C21 H21 N3 O Se
• Calculated formula: C21 H21 N3 O Se
• SMILES: [Se]=C1N(N=C2N1[C@H]1[C@@H](OC2)Cc2ccccc12)c1c(cc(cc1C)C)C.[Se]=C1N(N=C2N1[C@@H]1[C@H](OC2)Cc2ccccc12)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: 8.5326 ± 0.0019 Å
• b: 10.637 ± 0.003 Å
• c: 11.589 ± 0.003 Å
• α: 107.558 ± 0.004°
• β: 101.546 ± 0.004°
• γ: 107.498 ± 0.003°
• Cell volume: 906.2 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0265
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections included in the refinement: 0.0546
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No