Information card for entry 4065415

Structure parameters

• Formula: C33.5 H38 F4 N4 O2.5 Pd S
• Calculated formula: C33.5 H38 F4 N4 O2.5 Pd S
• SMILES: S(=O)(=O)(N1[Pd]2(F)([n]3ccccc3C1c1[n]2cccc1)(c1ccc(cc1)C)C(F)(F)F)c1ccc(cc1)C(C)(C)C.N#CC.O(C)C(C)(C)C
• Title of publication: Facial Tridentate Ligands for Stabilizing Palladium(IV) Complexes
• Authors of publication: Maleckis, Ansis; Sanford, Melanie S.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 24
• Pages of publication: 6617
• a: 17.4944 ± 0.0003 Å
• b: 22.1204 ± 0.0004 Å
• c: 18.4391 ± 0.0013 Å
• α: 90°
• β: 114.778 ± 0.008°
• γ: 90°
• Cell volume: 6478.7 ± 0.6 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.0482
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No