Information card for entry 4087452

Structure parameters

• Formula: C11 H11 F3 N2 Se
• Calculated formula: C11 H11 F3 N2 Se
• SMILES: [Se]=C1N(C(F)(F)F)c2ccccc2N1C(C)C
• Title of publication: Synthesis and Characterization of N-Trifluoromethyl N-Heterocyclic Carbene Ligands and Their Complexes
• Authors of publication: Engl, Pascal S.; Senn, Remo; Otth, Elisabeth; Togni, Antonio
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 7
• Pages of publication: 1384
• a: 9.4982 ± 0.0012 Å
• b: 11.3358 ± 0.0015 Å
• c: 10.7511 ± 0.0014 Å
• α: 90°
• β: 93.8771 ± 0.0018°
• γ: 90°
• Cell volume: 1154.9 ± 0.3 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99.35 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 all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No