Information card for entry 4108848

Structure parameters

• Formula: C20 H27 B F3 N8 O5 P S W
• Calculated formula: C20 H27 B F3 N8 O5 P S W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C=C[N+](=C[CH]3=1)C(=O)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Efficient Synthesis of an η2-Pyridine Complex and a Preliminary Investigation of the Bound Heterocycle's Reactivity
• Authors of publication: Daniel P. Harrison; Kevin D. Welch; Adam C. Nichols-Nielander; Michal Sabat; William H. Myers; W. Dean Harman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 16844 - 16845
• a: 7.6919 ± 0.0003 Å
• b: 18.7778 ± 0.0007 Å
• c: 19.2958 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2787.03 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No