Information card for entry 4080025

Structure parameters

• Formula: C23 H31 B Cl3 N8 O2 P W
• Calculated formula: C23 H31 B Cl3 N8 O2 P W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C(CCC(=O)[CH]3=1)c1[nH]ccc1.ClC(Cl)Cl
• 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: 10.2049 ± 0.0002 Å
• b: 20.5939 ± 0.0003 Å
• c: 14.913 ± 0.0002 Å
• α: 90°
• β: 105.31 ± 0.001°
• γ: 90°
• Cell volume: 3022.87 ± 0.09 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No