Information card for entry 4108312

Structure parameters

• Formula: C60 H88 B2 Na O7 P2 Re
• Calculated formula: C60 H88 B2 Na O7 P2 Re
• SMILES: [Re]123([P](CC[B]4([O]=C3C[O]2[B]2(C3CCCC2CCC3)CC[P]1(c1ccccc1)c1ccccc1)C1CCCC4CCC1)(c1ccccc1)c1ccccc1)(C#[O])C#[O][Na]([O](CC)CC)([O](CC)CC)[O](CC)CC
• Title of publication: Reductive Coupling of Carbon Monoxide in a Rhenium Carbonyl Complex with Pendant Lewis Acids
• Authors of publication: Alexander J. M. Miller; Jay A. Labinger; John E. Bercaw
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 11874 - 11875
• a: 11.5493 ± 0.001 Å
• b: 12.2399 ± 0.001 Å
• c: 22.961 ± 0.002 Å
• α: 90.795 ± 0.005°
• β: 100.549 ± 0.005°
• γ: 113.895 ± 0.005°
• Cell volume: 2903.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 2.715
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No