Information card for entry 4135498

Structure parameters

• Formula: C25 H39 O5 P2 Re
• Calculated formula: C25 H39 O5 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])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: 8.677 ± 0.007 Å
• b: 12.469 ± 0.008 Å
• c: 13.453 ± 0.01 Å
• α: 98.51 ± 0.02°
• β: 98.6 ± 0.04°
• γ: 105.218 ± 0.015°
• Cell volume: 1361.7 ± 1.7 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: 0.0232
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No