Information card for entry 4111843

Structure parameters

• Formula: C22 H35 B N9 O2 P W
• Calculated formula: C22 H35 B N9 O2 P W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C(=NC=C[CH]3=1)N(C)C.O=C(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: 10.2142 ± 0.0006 Å
• b: 11.3561 ± 0.0007 Å
• c: 23.3692 ± 0.0015 Å
• α: 90°
• β: 93.139 ± 0.001°
• γ: 90°
• Cell volume: 2706.6 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• 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: 0.0579
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No