Information card for entry 4131397

Structure parameters

• Formula: C24 H36 B F3 N7 O3 P W
• Calculated formula: C24 H36 B F3 N7 O3 P W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C[C@@H](C[C@@H]([CH]3=1)C(F)(F)F)C(C(=O)OC)(C)C.[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C[C@H](C[C@H]([CH]3=1)C(F)(F)F)C(C(=O)OC)(C)C
• Title of publication: Sequential Tandem Addition to a Tungsten-Trifluorotoluene Complex: A Versatile Method for the Preparation of Highly Functionalized Trifluoromethylated Cyclohexenes.
• Authors of publication: Wilson, Katy B.; Myers, Jeffery T.; Nedzbala, Hannah S.; Combee, Logan A.; Sabat, Michal; Harman, W. Dean
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 33
• Pages of publication: 11401 - 11412
• a: 12.1351 ± 0.001 Å
• b: 16.3438 ± 0.0013 Å
• c: 15.7058 ± 0.0013 Å
• α: 90°
• β: 108.776 ± 0.001°
• γ: 90°
• Cell volume: 2949.2 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• 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: 0.0185
• Residual factor for significantly intense reflections: 0.0161
• Weighted residual factors for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections included in the refinement: 0.0415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No