Information card for entry 4110702

Structure parameters

• Formula: C16 H23 B7 N O2 Re
• Calculated formula: C16 H23 B7 N O2 Re
• SMILES: [Re]12345([C]67([CH]892[BH]2%105[CH]51[BH]1%114[BH]436[BH]378[BH]69%10[BH]251[BH]%11436)c1ccccc1)(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: 24.732 ± 0.002 Å
• b: 9.4221 ± 0.0008 Å
• c: 17.6886 ± 0.0017 Å
• α: 90°
• β: 92.614 ± 0.002°
• γ: 90°
• Cell volume: 4117.6 ± 0.6 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No