Information card for entry 7013171

Structure parameters

• Formula: C72 H50 Cl6 F12 O12 P4 Pd4
• Calculated formula: C72 H50 Cl6 F12 O12 P4 Pd4
• SMILES: c1(ccccc1)[P]1(c2ccccc2)[Pd]23[O]=C(O[Pd]4([O]=C(O2)C(F)(F)F)[P](Oc2c(c5c(cc42)[Pd]2([O]=C(O[Pd]4([O]=C(O2)C(F)(F)F)[P](Oc2c(c(c3cc42)O1)C)(c1ccccc1)c1ccccc1)C(F)(F)F)[P](c1ccccc1)(c1ccccc1)O5)C)(c1ccccc1)c1ccccc1)C(F)(F)F.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: The first example of a doubly orthometallated aryl bis(phosphinite) ligand
• Authors of publication: Bedford, Robin B.; Blake, Michael E.; Coles, Simon J.; Hursthouse, Michael B.; Scully, P. Noelle
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 14
• Pages of publication: 2805
• a: 33.401 ± 0.0005 Å
• b: 14.0306 ± 0.0003 Å
• c: 20.3106 ± 0.0003 Å
• α: 90°
• β: 126.461 ± 0.001°
• γ: 90°
• Cell volume: 7655.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.0522
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No