Information card for entry 4110699

Structure parameters

• Formula: C12 H14 B7 O3 Re
• Calculated formula: C12 H14 B7 O3 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#[O]
• 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: 6.3488 ± 0.0004 Å
• b: 15.1333 ± 0.0011 Å
• c: 16.1255 ± 0.0013 Å
• α: 90°
• β: 90.467 ± 0.001°
• γ: 90°
• Cell volume: 1549.26 ± 0.19 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 5
• 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: 0.0341
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No