Information card for entry 4075978

Structure parameters

• Formula: C20 H31 B F3 N8 O4 P S W
• Calculated formula: C20 H31 B F3 N8 O4 P S W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1CC(=[N+]([C]3=1C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Tungsten(0) and Rhenium(I)η2-Pyrrole Complexes: Dearomatization of Pyrroles and Their Facile Isomerizations, Protonations, and Reductions
• Authors of publication: Myers, William H.; Welch, Kevin D.; Graham, Peter M.; Keller, Andrew; Sabat, Michal; Trindle, Carl O.; Harman, W. Dean
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 22
• Pages of publication: 5267
• a: 12.5925 ± 0.0016 Å
• b: 8.6493 ± 0.0011 Å
• c: 26.535 ± 0.004 Å
• α: 90°
• β: 95.873 ± 0.003°
• γ: 90°
• Cell volume: 2874.9 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1018
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.178
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.294
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No