Information card for entry 4080026

Structure parameters

• Formula: C30 H42 B Cl F3 N8 O7 P S W
• Calculated formula: C30 H42 B Cl F3 N8 O7 P S W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C(=[N+](C)C)C[C@H](Cl)[C@@H]([CH]3=1)c1c(OC)cc(OC)cc1OC.S(=O)(=O)([O-])C(F)(F)F.[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C(=[N+](C)C)C[C@@H](Cl)[C@H]([CH]3=1)c1c(OC)cc(OC)cc1OC.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Friedel‒Crafts Ring-Coupling Reactions Promoted by Tungsten Dearomatization Agent
• Authors of publication: Pienkos, Jared A.; Zottig, Victor E.; Iovan, Diana A.; Li, Mengxun; Harrison, Daniel P.; Sabat, Michal; Salomon, Rebecca J.; Strausberg, Laura; Teran, Victor A.; Myers, William H.; Harman, W. Dean
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 2
• Pages of publication: 691
• a: 19.757 ± 0.0003 Å
• b: 16.5592 ± 0.0002 Å
• c: 14.7772 ± 0.0002 Å
• α: 90°
• β: 127.331 ± 0.001°
• γ: 90°
• Cell volume: 3844.14 ± 0.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 10
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0212
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No