Information card for entry 4066587

Structure parameters

• Formula: C72 H102 Cl2 O6 P2 Pd
• Calculated formula: C72 H102 Cl2 O6 P2 Pd
• SMILES: c1(c(cccc1C)C[P](Cc1c(OCCCC)c(ccc1)C)(Cc1c(OCCCC)c(ccc1)C)[Pd](Cl)([P](Cc1c(c(ccc1)C)OCCCC)(Cc1c(OCCCC)c(ccc1)C)Cc1c(OCCCC)c(ccc1)C)Cl)OCCCC
• Title of publication: Square-Planar Palladium Complexes with TransDi- and Tribenzylphosphine Ligands Bearing O(CH2)4CH═CH2Substituents; Two- and Three-Fold Intramolecular Ring-Closing Metatheses
• Authors of publication: Han, Jun; Deng, Chao; Fang, Ru; Zhao, Deyang; Wang, Leyong; Gladysz, John A.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 15
• Pages of publication: 3231
• a: 14.1978 ± 0.0012 Å
• b: 17.296 ± 0.002 Å
• c: 15.5357 ± 0.0013 Å
• α: 90°
• β: 99.646 ± 0.004°
• γ: 90°
• Cell volume: 3761.1 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• 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: 0.0865
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No