Information card for entry 4111844

Structure parameters

• Formula: C22 H32 B N10 O P W
• Calculated formula: C22 H32 B N10 O P W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1[C@@H]2[C@H]([N][C@H]([CH]3=1)[C@@H](C2)C#N)N(C)C
• Title of publication: Facile Diels-Alder Reactions with Pyridines Promoted by Tungsten
• Authors of publication: Peter M. Graham; David A. Delafuente; Weijun Liu; William H. Myers; Michal Sabat; W. D. Harman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 10568 - 10572
• a: 8.4866 ± 0.0007 Å
• b: 15.1344 ± 0.0012 Å
• c: 10.3639 ± 0.0009 Å
• α: 90°
• β: 94.808 ± 0.002°
• γ: 90°
• Cell volume: 1326.45 ± 0.19 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 0.733
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No