Information card for entry 4087451

Structure parameters

• Formula: C9 H7 F3 N2 Se
• Calculated formula: C9 H7 F3 N2 Se
• SMILES: [Se]=C1N(c2ccccc2N1C(F)(F)F)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: 4.5169 ± 0.0003 Å
• b: 13.2863 ± 0.001 Å
• c: 15.8699 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 952.4 ± 0.12 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No