Information card for entry 4107084

Structure parameters

• Formula: C30 H43 B Cl3 N9 O6 P S W
• Calculated formula: C30 H43 B Cl3 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]3C=C(N(C1CC)C(=O)C)C(=O)NS(=O)(=O)c1ccc(cc1)C.ClC(Cl)Cl.O
• 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: 25.1379 ± 0.0004 Å
• b: 19.8266 ± 0.0003 Å
• c: 7.9009 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3937.8 ± 0.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 9
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 0.634
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No