Information card for entry 4080024

Structure parameters

• Formula: C19 H29 B N7 O4 P W
• Calculated formula: C19 H29 B N7 O4 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](O)[C@](O)(CC(=O)[CH]3=1)C.[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1[C@@H](O)[C@@](O)(CC(=O)[CH]3=1)C
• 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: 8.688 ± 0.001 Å
• b: 15.088 ± 0.001 Å
• c: 18.793 ± 0.0002 Å
• α: 90°
• β: 91.493 ± 0.001°
• γ: 90°
• Cell volume: 2462.6 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No