Information card for entry 4110701

Structure parameters

• Formula: C17 H23 B7 N O3 Re
• Calculated formula: C17 H23 B7 N O3 Re
• SMILES: [Re]123([CH]45[BH]678[BH]9%10%11[BH]246[BH]239[C]31([CH]14[BH]%1023[BH]7%111[BH]584)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[N]C(C)(C)C
• Title of publication: Chemistry of Mangana- and Rhenatricarbadecaboranyl Tricarbonyl Complexes: Evidence for an Associative Mechanism of Ligand Substitution Involving an η6-η4 Cage-Slippage Process Analagous to η5-η3-Cyclopentadienyl Ring-Slippage
• Authors of publication: Robert Butterick; Bhaskar M. Ramachandran; Patrick J. Carroll; Larry G. Sneddon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 8626 - 8637
• a: 8.8235 ± 0.0008 Å
• b: 11.0776 ± 0.0011 Å
• c: 11.7486 ± 0.0011 Å
• α: 81.348 ± 0.007°
• β: 75.948 ± 0.007°
• γ: 72.778 ± 0.006°
• Cell volume: 1060.21 ± 0.18 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 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: 0.0288
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No