Information card for entry 4103623

Structure parameters

• Formula: C25 H37 B N9 O4 P W
• Calculated formula: C25 H37 B N9 O4 P W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1CN([C@@H]([C@H]([CH]3=1)C(C(=O)OC)(C)C)C#N)C(=O)C.[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1CN([C@H]([C@@H]([CH]3=1)C(C(=O)OC)(C)C)C#N)C(=O)C
• Title of publication: Polarization of the Pyridine Ring: Highly Functionalized Piperidines from Tungsten-Pyridine Complex
• Authors of publication: Daniel P. Harrison; Michal Sabat; William H. Myers; W. Dean Harman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 17282 - 17295
• a: 16.5913 ± 0.0006 Å
• b: 23.588 ± 0.0009 Å
• c: 16.1339 ± 0.0006 Å
• α: 90°
• β: 94.488 ± 0.001°
• γ: 90°
• Cell volume: 6294.7 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.836
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No