Information card for entry 7115801

Structure parameters

• Formula: C49 H68 F4 N2 P4 Pd2 S2
• Calculated formula: C49 H68 F4 N2 P4 Pd2 S2
• SMILES: [Pd]1234([S]([Pd]56[P](c7cc(F)ccc7N6c6ccc(F)cc6[P]5(C(C)C)C(C)C)(C(C)C)C(C)C)=[C]4=[S]1)[P](c1cc(F)ccc1N3c1ccc(F)cc1[P]2(C(C)C)C(C)C)(C(C)C)C(C)C
• Title of publication: Reduction of CO2 to free CO by a Pd(I)-Pd(I) dimer
• Authors of publication: Chandra Mouli Palit; Daniel J. Graham; Chun-Hsing Chen; Bruce M. Foxman; Oleg V. Ozerov
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 12840
• a: 17.9352 ± 0.0005 Å
• b: 15.2259 ± 0.0004 Å
• c: 19.6389 ± 0.0005 Å
• α: 90°
• β: 102.132 ± 0.002°
• γ: 90°
• Cell volume: 5243.2 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0764
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No