Information card for entry 4108973

Structure parameters

• Formula: C22 H31 B F3 N8 O6 P S W
• Calculated formula: C22 H31 B F3 N8 O6 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)C1(OCCO1)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Isomerization Dynamics and Control of the η2/N Equilibrium for Pyridine Complexes
• Authors of publication: David A. Delafuente; George W. Kosturko; Peter M. Graham; W. Hill Harman; William H. Myers; Yogesh Surendranath; Rachel C. Klet; Kevin D. Welch; Carl O. Trindle; Michal Sabat; W. Dean Harman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 406 - 416
• a: 12.0843 ± 0.0007 Å
• b: 14.9833 ± 0.0008 Å
• c: 16.5629 ± 0.0009 Å
• α: 90°
• β: 100.734 ± 0.001°
• γ: 90°
• Cell volume: 2946.4 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No