Information card for entry 4108314

Structure parameters

• Formula: C64 H91 B2 Na O8 P2 Re
• Calculated formula: C64 H91.036 B2 Na O8 P2 Re
• SMILES: [B]12(C3CCCC1CCC3)[O]=C1C[O]3[B]4(C5CCCC4CCC5)CC[P](c4ccccc4)(c4ccccc4)[Re]13(C#[O])([P](CC2)(c1ccccc1)c1ccccc1)C#[O][Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[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: 11.5211 ± 0.0005 Å
• b: 12.3378 ± 0.0005 Å
• c: 23.1407 ± 0.0008 Å
• α: 81.125 ± 0.002°
• β: 81.14 ± 0.002°
• γ: 67.21 ± 0.002°
• Cell volume: 2980.1 ± 0.2 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: 0.0691
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.696
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No