Information card for entry 4344446

Structure parameters

• Formula: C44.5 H74 P2 Pd Si
• Calculated formula: C44.5 H74 P2 Pd Si
• SMILES: [PdH]12[P](C3CCCCC3)(c3ccccc3[Si]1(C)c1c([P]2(C2CCCCC2)C2CCCCC2)cccc1)C1CCCCC1.CCCCC.CCCCC
• Title of publication: Understanding the Solution and Solid-State Structures of Pd and Pt PSiP Pincer-Supported Hydrides.
• Authors of publication: Suh, Hee-Won; Balcells, David; Edwards, Alison J.; Guard, Louise M.; Hazari, Nilay; Mader, Elizabeth A.; Mercado, Brandon Q.; Repisky, Michal
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 23
• Pages of publication: 11411 - 11422
• a: 16.7478 ± 0.0003 Å
• b: 22.254 ± 0.0004 Å
• c: 23.847 ± 0.0017 Å
• α: 90°
• β: 94.911 ± 0.007°
• γ: 90°
• Cell volume: 8855.3 ± 0.7 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• 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: 0.049
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No