Information card for entry 7020230

Structure parameters

• Formula: C16 H27 Cu F3 N2 O2 P S
• Calculated formula: C16 H27 Cu F3 N2 O2 P S
• SMILES: [Cu]1([P](Cc2[n]1c(C)ccc2)(C(C)(C)C)C(C)(C)C)NS(=O)(=O)C(F)(F)F
• Title of publication: N-H bond activation by palladium(II) and copper(I) complexes featuring a reactive bidentate PN-ligand.
• Authors of publication: de Boer, Sandra Y.; Gloaguen, Yann; Reek, Joost N. H.; Lutz, Martin; van der Vlugt, Jarl Ivar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 37
• Pages of publication: 11276 - 11283
• a: 10.6306 ± 0.0005 Å
• b: 10.8516 ± 0.0005 Å
• c: 11.2839 ± 0.0005 Å
• α: 110.42 ± 0.0013°
• β: 93.6403 ± 0.0014°
• γ: 117.94 ± 0.0012°
• Cell volume: 1036.42 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0417
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No