Information card for entry 4067627

Structure parameters

• Formula: C29 H38 B F3 N9 O4 P S W
• Calculated formula: C29 H38 B F3 N9 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(=[N+](C)C)CCC([CH]3=1)c1c[nH]c2ccccc12.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: 18.5656 ± 0.0003 Å
• b: 15.6461 ± 0.0003 Å
• c: 14.586 ± 0.0003 Å
• α: 90°
• β: 126.103 ± 0.003°
• γ: 90°
• Cell volume: 3423.27 ± 0.17 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 9
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0196
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No