Information card for entry 4109917

Structure parameters

• Formula: C29.5 H37.5 B Cl7.5 N7 O4 P W
• Calculated formula: C29.5 H37.5 B Cl7.5 N7 O4 P W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C(=O)C[C@@H]2[C@H]([CH]3=1)[C@@H]([C@@H]2O)c1cc(OC)ccc1.[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C(=O)C[C@H]2[C@@H]([CH]3=1)[C@H]([C@H]2O)c1cc(OC)ccc1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: [2+2] Cycloaddition Reactions with a Tungsten-Stabilized 2H-Phenol
• Authors of publication: Michael A. Todd; Michal Sabat; William H. Myers; W. Dean Harman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 11010 - 11011
• a: 16.871 ± 0.003 Å
• b: 17.435 ± 0.003 Å
• c: 17.808 ± 0.003 Å
• α: 69.54 ± 0.02°
• β: 68.67 ± 0.02°
• γ: 69.36 ± 0.02°
• Cell volume: 4416.5 ± 1.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1166
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.2031
• Weighted residual factors for all reflections included in the refinement: 0.2272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No