Information card for entry 4087453

Structure parameters

• Formula: C14 H9 F3 N2 Se
• Calculated formula: C14 H9 F3 N2 Se
• SMILES: [Se]=C1N(C(F)(F)F)c2ccccc2N1c1ccccc1
• 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: 8.5651 ± 0.0006 Å
• b: 17.4019 ± 0.0011 Å
• c: 34.669 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5167.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No