Information card for entry 4074367

Structure parameters

• Formula: C26 H33 B N9 O5 Re
• Calculated formula: C26 H33 B N9 O5 Re
• SMILES: [Re]123([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)([n]1cn(cc1)C)([CH]1=[CH]3[C@]2(N[C@@]1([C@@H]([C@H]2C(=O)OC)C(=O)OC)C)C)C#[O].[Re]123([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)([n]1cn(cc1)C)([CH]1=[CH]3[C@@]2(N[C@]1([C@H]([C@@H]2C(=O)OC)C(=O)OC)C)C)C#[O]
• Title of publication: Osmium(II)-, Rhenium(I)-, and Tungsten(0)-Promoted Dipolar Cycloaddition Reactions with Pyrroles: Exploiting the Azomethine Ylide Character of This Heterocycle
• Authors of publication: Welch, Kevin D.; Smith, Philip L.; Keller, Andrew P.; Myers, William H.; Sabat, Michal; Harman, W. Dean
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 21
• Pages of publication: 5067
• a: 10.3411 ± 0.0006 Å
• b: 21.7042 ± 0.0013 Å
• c: 15.9464 ± 0.001 Å
• α: 90°
• β: 108.795 ± 0.001°
• γ: 90°
• Cell volume: 3388.2 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0411
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No