Information card for entry 4350751

Structure parameters

• Formula: C22 H39 Cl O2 P2 Pd
• Calculated formula: C22 H39 Cl O2 P2 Pd
• SMILES: [Pd]12(Cl)[P](Oc3c2c(O[P]1(C(C)(C)C)C(C)(C)C)ccc3)(C(C)(C)C)C(C)(C)C
• 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: 8.3191 ± 0.0002 Å
• b: 12.0094 ± 0.0002 Å
• c: 13.376 ± 0.0002 Å
• α: 100.296 ± 0.001°
• β: 96.127 ± 0.001°
• γ: 103.903 ± 0.001°
• Cell volume: 1260.55 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No