Information card for entry 4113177

Structure parameters

• Common name: IBiox12.HOTf
• Chemical name: 4,7-di(spiro-cyclododecane)-6,9-dioxa-1,3-diazatricyclo[6.3.0.0^3,7^]- unadeca-7-ene-2-ium trifluoromethanesulfonate dichloromethane solvate
• Formula: C31 H51 Cl2 F3 N2 O5 S
• Calculated formula: C31 H49 Cl1.98 F3 N2 O5 S
• 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: 14.6777 ± 0.0004 Å
• b: 25.7698 ± 0.0007 Å
• c: 9.1906 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3476.27 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1128
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No