Information card for entry 4350752

Structure parameters

• Formula: C26 H39 Cl O2 P2 Pd
• Calculated formula: C26 H39 Cl O2 P2 Pd
• SMILES: C1(CCCC1)[P]1([Pd]2(Cl)c3c(cccc3O[P]2(C2CCCC2)C2CCCC2)O1)C1CCCC1
• Title of publication: Interaction of alkynes with palladium POCOP-pincer hydride complexes and its unexpected relation to palladium-catalyzed hydrogenation of alkynes
• Authors of publication: Adhikary, Anubendu; Schwartz, Jason R.; Meadows, Lonnie M.; Krause, Jeanette A.; Guan, Hairong
• Journal of publication: Inorg. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 1
• Pages of publication: 71
• a: 21.578 ± 0.002 Å
• b: 21.578 ± 0.002 Å
• c: 11.5095 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5358.9 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.8856 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No