Information card for entry 4087450

Structure parameters

• Formula: C14 H10 F3 N3 O2
• Calculated formula: C14 H10 F3 N3 O2
• SMILES: O=N(=O)c1ccc(N2c3c(N(C2)C(F)(F)F)cccc3)cc1
• 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: 8.3131 ± 0.0003 Å
• b: 13.1688 ± 0.0004 Å
• c: 11.7048 ± 0.0004 Å
• α: 90°
• β: 97.305 ± 0.002°
• γ: 90°
• Cell volume: 1270.97 ± 0.07 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No