Information card for entry 4107085

Structure parameters

• Formula: C29 H37 B Cl6 N9 O5 P S W
• Calculated formula: C29 H37 B Cl6 N9 O5 P S W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C=CN(C([CH]3=1)C(=O)NS(=O)(=O)c1ccc(cc1)C)C(=O)C.ClC(Cl)Cl.ClC(Cl)Cl
• 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: 9.6277 ± 0.0003 Å
• b: 27.2822 ± 0.0007 Å
• c: 15.4514 ± 0.0004 Å
• α: 90°
• β: 101.055 ± 0.001°
• γ: 90°
• Cell volume: 3983.23 ± 0.19 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 0.741
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No