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Information card for entry 7012132
Preview
| Coordinates | 7012132.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H92 F14 Li2 O8 Ti4 |
|---|---|
| Calculated formula | C56 H92 F14 Li2 O8 Ti4 |
| SMILES | C1OCCOCCOCCOC1.C1OCCOCCOCCOC1.[Li]12[F][Ti]345678(F)([c]9(C)[c]4([c]3([c]6([c]59C)C)C)C)[F][Ti]34569([c]%10([c]4([c]9([c]5([c]6%10C)C)C)C)C)(F)([F]7)[F]8[Li]([F]3)[F][Ti]345678(F)([c]9([c]3([c]4([c]5([c]69C)C)C)C)C)[F][Ti]3456([c]9([c]3([c]6([c]4([c]59C)C)C)C)C)(F)([F]7)([F]81)[F]2 |
| Title of publication | Lithium complexes with a [Cp*2Ti2F7]‒ ligand: 19F NMR probe for lithium solvationElectronic supplementary information (ESI) available: optimised cartesian coordinates. See http://www.rsc.org/suppdata/dt/b2/b207685c/ |
| Authors of publication | Pevec, Andrej; Perdih, Franc; Košmrlj, Janez; Modec, Barbara; Roesky, Herbert W.; Demšar, Alojz |
| Journal of publication | Dalton Transactions |
| Year of publication | 2003 |
| Journal issue | 3 |
| Pages of publication | 420 |
| a | 11.2521 ± 0.0002 Å |
| b | 15.3194 ± 0.0003 Å |
| c | 18.6121 ± 0.0003 Å |
| α | 90° |
| β | 101.424 ± 0.001° |
| γ | 90° |
| Cell volume | 3144.71 ± 0.1 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0616 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1405 |
| Weighted residual factors for all reflections included in the refinement | 0.1518 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7012132.cif |
| 179825 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/21. |
7012132.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7012132.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7012132.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7012132.cif |
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