Information card for entry 4135499

Structure parameters

• Formula: C24 H39 O4 P2 Re
• Calculated formula: C24 H39 O4 P2 Re
• SMILES: [Re]12([P](Oc3c2c(O[P]1(C(C)(C)C)C(C)(C)C)ccc3)(C(C)(C)C)C(C)(C)C)(C#[O])C#[O]
• Title of publication: Temperature and Solvent Effects on H₂ Splitting and Hydricity: Ramifications on CO₂ Hydrogenation by a Rhenium Pincer Catalyst.
• Authors of publication: Hu, Jenny; Bruch, Quinton J.; Miller, Alexander J. M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2021
• Journal volume: 143
• Journal issue: 2
• Pages of publication: 945 - 954
• a: 8.1984 ± 0.0005 Å
• b: 13.376 ± 0.0007 Å
• c: 24.3513 ± 0.0017 Å
• α: 79.938 ± 0.003°
• β: 86.858 ± 0.003°
• γ: 84.443 ± 0.002°
• Cell volume: 2615 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0223
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No