Information card for entry 4107083

Structure parameters

• Formula: C34 H49 B N9 O6 P S W
• Calculated formula: C34 H49 B N9 O6 P S W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1=[CH]3C2N(S(=O)(=O)c3ccc(cc3)C)C(=O)C1N(C2CC=C)C(=O)C.O(CC)CC
• Title of publication: [4 + 2] Cyclocondensation Reactions of Tungsten-Dihydropyridine Complexes and the Generation of Tri- and Tetrasubstituted Piperidines
• Authors of publication: Daniel P. Harrison; Diana A. Iovan; William H. Myers; Michal Sabat; Sisi Wang; Victor E. Zottig; W. Dean Harman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 18378 - 18387
• a: 11.1701 ± 0.0002 Å
• b: 22.4204 ± 0.0003 Å
• c: 16.2299 ± 0.0002 Å
• α: 90°
• β: 104.591 ± 0.003°
• γ: 90°
• Cell volume: 3933.5 ± 0.11 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.7
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No