Information card for entry 4108313

Structure parameters

• Formula: C98 H118 B4 Cl4 O8 P4 Re2
• Calculated formula: C98 H118 B4 Cl4 O8 P4 Re2
• SMILES: B1(CC[P](c2ccccc2)(c2ccccc2)[Re]2(C#[O])(C#[O])(C#[O])C=[O][B]3(CC[P](c4ccccc4)(c4ccccc4)[Re](C#[O])(C#[O])(C#[O])(C=[O][B]4(CC[P]2(c2ccccc2)c2ccccc2)C2CCCC4CCC2)[P](CCB2C4CCCC2CCC4)(c2ccccc2)c2ccccc2)C2CCCC3CCC2)C2CCCC1CCC2.C(Cl)Cl.C(Cl)Cl
• 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: 11.2518 ± 0.0005 Å
• b: 13.3609 ± 0.0006 Å
• c: 16.3588 ± 0.0007 Å
• α: 88.406 ± 0.003°
• β: 74.156 ± 0.003°
• γ: 80.3 ± 0.003°
• Cell volume: 2331.6 ± 0.18 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: 0.0521
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.248
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No