Information card for entry 7030537

Structure parameters

• Formula: C17 H11 F6 N5 O7 Pd S2
• Calculated formula: C17 H11 F6 N5 O7 Pd S2
• SMILES: [Pd]12([n]3ccccc3c3cccc([n]13)c1cccc[n]21)ON(=O)=O.N(=S([O-])(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
• Title of publication: Is bis(trifluoromethylsulfonyl)amide an innocent anion? X-Ray structure data and DFT calculations
• Authors of publication: Illner, Peter; Puchta, Ralph; Heinemann, Frank W.; van Eldik, Rudi
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 15
• Pages of publication: 2795 - 2801
• a: 8.4578 ± 0.0005 Å
• b: 8.985 ± 0.0003 Å
• c: 15.7908 ± 0.0012 Å
• α: 75.595 ± 0.004°
• β: 76.794 ± 0.006°
• γ: 74.882 ± 0.004°
• Cell volume: 1104.74 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7000998
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No