Information card for entry 4087454

Structure parameters

• Formula: C14 H8 F3 N3 O2 Se
• Calculated formula: C14 H8 F3 N3 O2 Se
• SMILES: [Se]=C1N(c2ccccc2N1c1ccc(N(=O)=O)cc1)C(F)(F)F
• 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: 8.9758 ± 0.0006 Å
• b: 15.1265 ± 0.001 Å
• c: 9.9666 ± 0.0007 Å
• α: 90°
• β: 95.2323 ± 0.0011°
• γ: 90°
• Cell volume: 1347.55 ± 0.16 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 6
• 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: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No