Information card for entry 4089495

Structure parameters

• Formula: C15 H14 Cl F3 N2 O3 Pd S3
• Calculated formula: C15 H14 Cl F3 N2 O3 Pd S3
• SMILES: [Pd]12([S]3Cc4[n]2c(ccc4)C[S]1Cc1nc(C3)ccc1)Cl.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Oxidative Reactivity of (N2S2)PdRX Complexes (R = Me, Cl; X = Me, Cl, Br): Involvement of Palladium(III) and Palladium(IV) Intermediates
• Authors of publication: Luo, Jia; Rath, Nigam P.; Mirica, Liviu M.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 11
• Pages of publication: 3343
• a: 8.3576 ± 0.0004 Å
• b: 15.8701 ± 0.0009 Å
• c: 23.235 ± 0.0013 Å
• α: 106.125 ± 0.003°
• β: 91.626 ± 0.003°
• γ: 99.216 ± 0.003°
• Cell volume: 2913.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No