Information card for entry 7016388

Structure parameters

• Formula: C145 H132 Cl2 O8 P2 Pd2 Si4
• Calculated formula: C145 H132 Cl2 O8 P2 Pd2 Si4
• SMILES: [Pd]12([P]3(Oc4c2c(O)c(cc4C(C)(C)C)C(C)(C)C)Oc2c([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc4ccccc4c2c2c4ccccc4cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c2O3)[Cl][Pd]2([P]3(Oc4c2c(O)c(cc4C(C)(C)C)C(C)(C)C)Oc2c([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc4ccccc4c2c2c4ccccc4cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c2O3)[Cl]1.CCCCC
• 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: 14.4938 ± 0.0006 Å
• b: 30.6692 ± 0.0013 Å
• c: 14.4991 ± 0.0005 Å
• α: 90°
• β: 106.461 ± 0.003°
• γ: 90°
• Cell volume: 6180.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1541
• Residual factor for significantly intense reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.1736
• Weighted residual factors for all reflections included in the refinement: 0.2009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No