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Information card for entry 7000998
Preview
| Coordinates | 7000998.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209584 (current) | 2018-08-11 | cif/7/ Updating bibliography in entries 7000997-7000999, 7030536-7030538. Marking entries 7030536-7030538 as duplicates of entries 7000997-7000999. |
7000998.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7000998.cif |
| 120435 | 2014-07-15 | cif/ (saulius@koala.ibt.lt) Restoring full bibliographies for the 310 COD entries with recently added DOIs (DOIs were generated automatically from the source file names). Mnay (most? all?) of these entries will probably be duplicates of later added ones, so this needs to be checked extra. |
7000998.cif |
| 120433 | 2014-07-15 | cif/ (saulius@koala.ibt.lt) Correcting bibliographies and inserting DOIs for 310 COD entries that had bibliographies wrong, apparently because of the bug in the COD depositions system of the time when they were deposited (the bug is fixed since then; the buggy deposition system would take bibliographies from the previous deposited entry if the bibliography for a new entry wa missing). The DOIs for these entries were restored by synthesising them from the source file names. |
7000998.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7000998.cif |
| 1143 | 2010-05-03 | cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition. |
7000998.cif |
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