Information card for entry 7016387

Structure parameters

• Formula: C100 H104 Cl2 O6 P2 Pd2 Si4
• Calculated formula: C100 H104 Cl2 O6 P2 Pd2 Si4
• SMILES: c12c(c(cc(c1)C(C)(C)C)C(C)(C)C)O[P]1([Pd]32[Cl][Pd]2(c4c(c(cc(c4)C(C)(C)C)C(C)(C)C)O[P]42Oc2c(cc5ccccc5c2c2c5ccccc5cc(c2O4)[Si](c2ccccc2)(C)C)[Si](c2ccccc2)(C)C)[Cl]3)Oc2c(cc3ccccc3c2c2c3ccccc3cc([Si](c3ccccc3)(C)C)c2O1)[Si](c1ccccc1)(C)C
• Title of publication: Chiral palladacycles based on resorcinol monophosphite ligands: the role of the meta-hydroxyl in ligand C-H activation and catalysis.
• Authors of publication: Bedford, Robin B.; Chang, Yu-Ning; Haddow, Mairi F.; McMullin, Claire L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 35
• Pages of publication: 9042 - 9050
• a: 29.464 ± 0.003 Å
• b: 9.6174 ± 0.0009 Å
• c: 22.049 ± 0.002 Å
• α: 90°
• β: 132.779 ± 0.003°
• γ: 90°
• Cell volume: 4585.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No