Information card for entry 1540530

Structure parameters

• Formula: C45 H62 N2 O2 P2 Rh2 S2
• Calculated formula: C45 H62 N2 O2 P2 Rh2 S2
• SMILES: [Rh]1([P](Cc2nc(ccc2)c2ccccc2)(C(C)(C)C)C(C)(C)C)(C#[O])[S]2[Rh]([P](Cc3nc(ccc3)c3ccccc3)(C(C)(C)C)C(C)(C)C)(C#[O])[S]1CCC2
• Title of publication: Reversible cyclometalation at RhIas a motif for metal‒ligand bifunctional bond activation and base-free formic acid dehydrogenation
• Authors of publication: Jongbloed, L. S.; de Bruin, B.; Reek, J. N. H.; Lutz, M.; van der Vlugt, J. I.
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 1320
• a: 12.7487 ± 0.0004 Å
• b: 19.7725 ± 0.0006 Å
• c: 18.4361 ± 0.0005 Å
• α: 90°
• β: 103.046 ± 0.001°
• γ: 90°
• Cell volume: 4527.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0396
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No