Information card for entry 7109373

Structure parameters

• Formula: C15 H21 F6 N3 O6 S2
• Calculated formula: C15 H21 F6 N3 O6 S2
• SMILES: S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.Cn1cccc2[n+](CC(C)(C)C)c[n+](C)c12
• Title of publication: Tuning the electronic properties of an N-heterocyclic carbene by charge and mesomeric effects
• Authors of publication: Hannes Buhl; Christian Ganter
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 5417
• a: 6.6711 ± 0.0011 Å
• b: 12.796 ± 0.002 Å
• c: 14.462 ± 0.002 Å
• α: 102.692 ± 0.011°
• β: 92.911 ± 0.011°
• γ: 104.75 ± 0.011°
• Cell volume: 1157.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1939
• Weighted residual factors for all reflections included in the refinement: 0.2067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No