Information card for entry 4108846

Structure parameters

• Formula: C18 H25 B F3 N8 O4 P S W
• Calculated formula: C18 H25 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=C[NH+]=C[CH]3=1.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: 7.729 ± 0.001 Å
• b: 12.317 ± 0.0012 Å
• c: 14.172 ± 0.0013 Å
• α: 85.373 ± 0.001°
• β: 76.905 ± 0.001°
• γ: 87.755 ± 0.002°
• Cell volume: 1309.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0636
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No