Information card for entry 4110704

Structure parameters

• Formula: C29 H29 B7 Mn O2 P
• Calculated formula: C29 H29 B7 Mn O2 P
• SMILES: [Mn]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])[P](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 13.6131 ± 0.0016 Å
• b: 10.8102 ± 0.001 Å
• c: 20.42 ± 0.002 Å
• α: 90°
• β: 108.144 ± 0.001°
• γ: 90°
• Cell volume: 2855.6 ± 0.5 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: 0.0694
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No