Information card for entry 4131398

Structure parameters

• Formula: C25 H37 B F3 N8 O3 P W
• Calculated formula: C25 H37 B F3 N8 O3 P W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1[C@@H](C[C@H]2[C@H](N(C(=O)C2(C)C)CCO)[CH]3=1)C(F)(F)F.[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1[C@H](C[C@@H]2[C@@H](N(C(=O)C2(C)C)CCO)[CH]3=1)C(F)(F)F
• 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: 16.3421 ± 0.0009 Å
• b: 16.168 ± 0.0009 Å
• c: 23.4046 ± 0.0012 Å
• α: 90°
• β: 95.524 ± 0.001°
• γ: 90°
• Cell volume: 6155.2 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0241
• Residual factor for significantly intense reflections: 0.0191
• Weighted residual factors for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.0466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No