Information card for entry 4075977

Structure parameters

• Formula: C26 H34 B N10 O Re
• Calculated formula: C26 H34 B N10 O Re
• SMILES: [Re]123([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)([n]1cn(cc1)C)([CH]1CC(=N[C]3=1C)C)C#[O].[nH]1c(ccc1C)C
• 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: 10.6754 ± 0.0005 Å
• b: 10.7143 ± 0.0005 Å
• c: 13.5012 ± 0.0007 Å
• α: 76.867 ± 0.001°
• β: 78.356 ± 0.001°
• γ: 72.281 ± 0.001°
• Cell volume: 1417.8 ± 0.12 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No