Information card for entry 4082291

Structure parameters

• Formula: C35 H51 O3 P3 Pd
• Calculated formula: C35 H51 O3 P3 Pd
• SMILES: c12ccccc1[P](C(C)C)(C(C)C)[Pd]1(C(C)C(=O)OC)P2(=O)c2ccccc2[P]1(C(C)C)C(C)C.c1(ccccc1)C
• Title of publication: Combined Experimental/Computational Study of Iridium and Palladium Hydride PP(O)P Pincer Complexes
• Authors of publication: Martin, Carmen; Mallet-Ladeira, Sonia; Miqueu, Karinne; Bouhadir, Ghenwa; Bourissou, Didier
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 2
• Pages of publication: 571
• a: 8.7055 ± 0.0003 Å
• b: 14.7418 ± 0.0005 Å
• c: 27.8417 ± 0.001 Å
• α: 90°
• β: 90.03 ± 0.001°
• γ: 90°
• Cell volume: 3573.1 ± 0.2 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 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: 0.046
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No