Information card for entry 4080023

Structure parameters

• Formula: C30 H34 B N8 O P W
• Calculated formula: C30 H34 B N8 O P W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C(Cc2c([CH]3=1)cccc2)c1c2ccccc2[nH]c1
• 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: 10.0361 ± 0.0003 Å
• b: 19.7005 ± 0.0006 Å
• c: 16.0296 ± 0.0005 Å
• α: 90°
• β: 107.696 ± 0.001°
• γ: 90°
• Cell volume: 3019.35 ± 0.16 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No