Information card for entry 4079048

Structure parameters

• Formula: C52 H56 O4 P2 Pd2
• Calculated formula: C52 H56 O4 P2 Pd2
• SMILES: C1(=CC(C)=[O][Pd]2(O1)[P](c1ccccc1[Pd]1(OC(=CC(C)=[O]1)C)[P](c1c2cccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C.C(CCCC)C
• Title of publication: Dinuclear Palladium(II) and -(III) Compounds with O,O-Chelating Ligands. Room-Temperature Direct 2-Phenylation of 1-Methylindole
• Authors of publication: Ibáñez, Susana; Estevan, Francisco; Hirva, Pipsa; Sanaú, Mercedes; Úbeda, M Angeles
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 23
• Pages of publication: 8098
• a: 16.82 ± 0.0006 Å
• b: 26.049 ± 0.0007 Å
• c: 10.766 ± 0.0004 Å
• α: 90°
• β: 91.002 ± 0.002°
• γ: 90°
• Cell volume: 4716.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No