Information card for entry 4112604

Structure parameters

• Formula: C21 H24 B N8 O2 Re
• Calculated formula: C21 H24 B N8 O2 Re
• SMILES: [Re]123([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)([n]1cn(cc1)C)([CH]1C=CC=C(OC)[CH]3=1)C#[O]
• Title of publication: Transition Metal-Stabilized Arenium Cations: Protonation of Arenes Dihapto-Coordinated to π-Basic Metal Fragments
• Authors of publication: Joseph M. Keane; Mahendra D. Chordia; Christopher J. Mocella; Michal Sabat; Carl O. Trindle; W. Dean Harman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 6806 - 6815
• a: 12.275 ± 0.001 Å
• b: 12.9206 ± 0.001 Å
• c: 14.7993 ± 0.0012 Å
• α: 90°
• β: 109.285 ± 0.002°
• γ: 90°
• Cell volume: 2215.5 ± 0.3 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: 0.0379
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No