Information card for entry 4087456

Structure parameters

• Formula: C13 H7 F4 N3 Se
• Calculated formula: C13 H7 F4 N3 Se
• SMILES: [Se]=C1N(C(F)(F)F)c2c(N1c1ccc(F)nc1)cccc2
• 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: 23.441 ± 0.007 Å
• b: 4.4531 ± 0.0012 Å
• c: 25.419 ± 0.007 Å
• α: 90°
• β: 95.568 ± 0.006°
• γ: 90°
• Cell volume: 2640.8 ± 1.3 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1297
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.1853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No