Information card for entry 4113181

Structure parameters

• Common name: IBiox(Me)4.HOTf
• Chemical name: 4,4,11,11-tetramethyl-6,9-dioxa-1,3-diazatricyclo[6.3.0.0^3,7^]undeca- 7-ene-2-onium trifluoromethanesulfonate
• Formula: C12 H17 F3 N2 O5 S
• Calculated formula: C12 H17 F3 N2 O5 S
• SMILES: c1n2C(COc2c2[n+]1C(CO2)(C)C)(C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Sterically Demanding, Bioxazoline-Derived N-Heterocyclic Carbene Ligands with Restricted Flexibility for Catalysis
• Authors of publication: Gereon Altenhoff; Richard Goddard; Christian W. Lehmann; Frank Glorius
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 15195 - 15201
• a: 9.2288 ± 0.0002 Å
• b: 9.9771 ± 0.0002 Å
• c: 17.2853 ± 0.0003 Å
• α: 90°
• β: 93.873 ± 0.001°
• γ: 90°
• Cell volume: 1587.94 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0893
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No