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Information card for entry 4338640
Preview
| Coordinates | 4338640.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C43 H68 Cl2 N3 O4 Sc |
|---|---|
| Calculated formula | C43 H68 Cl2 N3 O4 Sc |
| SMILES | [Sc](Cl)(Cl)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)N=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.O1CCCC1 |
| Title of publication | Imidazolin-2-iminato Complexes of Rare Earth Metals with Very Short Metal‒Nitrogen Bonds: Experimental and Theoretical Studies |
| Authors of publication | Panda, Tarun K.; Trambitas, Alexandra G.; Bannenberg, Thomas; Hrib, Cristian G.; Randoll, Sören; Jones, Peter G.; Tamm, Matthias |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Journal issue | 12 |
| Pages of publication | 5462 - 5472 |
| a | 17.975 ± 0.002 Å |
| b | 12.2576 ± 0.0016 Å |
| c | 19.817 ± 0.002 Å |
| α | 90° |
| β | 96.139 ± 0.006° |
| γ | 90° |
| Cell volume | 4341.2 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1123 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.1107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209993 (current) | 2018-08-20 | cif/4/ Updating bibliography in entries 4302389-4302397, 4338636-4338644. Marking entries 4302389-4302397 as duplicates of entries 4338636-4338644. |
4338640.cif |
| 179489 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/86. |
4338640.cif |
| 114772 | 2014-05-29 | cif/ Adding structures of 4338636, 4338637, 4338638, 4338639, 4338640, 4338641, 4338642, 4338643, 4338644 via cif-deposit CGI script. |
4338640.cif |
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Users of the data should acknowledge the original authors of the
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