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Information card for entry 7000998
Preview
Coordinates | 7000998.cif |
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Original paper (by DOI) | HTML |
Formula | C17 H11 F6 N5 O7 Pd S2 |
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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 Å3 |
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 |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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