Information card for entry 4113176

Structure parameters

• Common name: IBiox8.HOTf
• Chemical name: Dispiro(cyclooctanane-1,3'-(1,3)oxazolo(3',2':3,4)imidazolo(5,1-b)(1,3) oxazole-7',1"-cyclooctane) trifluoromethylsulfonate
• Formula: C22 H33 F3 N2 O5 S
• Calculated formula: C22 H33 F3 N2 O5 S
• SMILES: c1n2C3(COc2c2[n+]1C1(CO2)CCCCCCC1)CCCCCCC3.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: 10.5042 ± 0.0001 Å
• b: 21.4698 ± 0.0003 Å
• c: 10.3191 ± 0.0001 Å
• α: 90°
• β: 96.415 ± 0.001°
• γ: 90°
• Cell volume: 2312.62 ± 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: 0.0567
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No