Information card for entry 4067626

Structure parameters

• Formula: C21 H31 B F3 N8 O4 P S W
• Calculated formula: C21 H31 B F3 N8 O4 P S W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C=CCC([CH]3=1)=[N+](C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Single and Double Electrophilic Addition Reactions to the Aniline Ring Promoted by a Tungsten π-Base
• Authors of publication: Salomon, Rebecca J.; Todd, Michael A.; Sabat, Michal; Myers, William H.; Harman, W. Dean
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 4
• Pages of publication: 707
• a: 8.3085 ± 0.0001 Å
• b: 12.2187 ± 0.0001 Å
• c: 14.4688 ± 0.0001 Å
• α: 93.2828 ± 0.0004°
• β: 98.3464 ± 0.0004°
• γ: 94.3924 ± 0.0004°
• Cell volume: 1445.55 ± 0.02 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No