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Information card for entry 7012361
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| Coordinates | 7012361.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | trichlorotriaquascandium(III)(1,4,7,10,13,16-hexaoxacyclooctadecane) |
|---|---|
| Formula | C12 H30 Cl3 O9 Sc |
| Calculated formula | C12 H30 Cl3 O9 Sc |
| SMILES | C1COCCOCCOCCOCCOCCO1.[OH2][Sc]([OH2])(Cl)(Cl)([OH2])Cl |
| Title of publication | Primary and secondary coordination of crown ethers to scandium(iii). Synthesis, properties and structures of the reaction products of ScCl3(thf)3, ScCl3·6H2O and Sc(NO3)3·5H2O with crown ethers |
| Authors of publication | Brown, Michael D.; Levason, William; Murray, David C.; Popham, Michael C.; Reid, Gillian; Webster, Michael |
| Journal of publication | Dalton Transactions |
| Year of publication | 2003 |
| Journal issue | 5 |
| Pages of publication | 857 |
| a | 10.721 ± 0.001 Å |
| b | 14.8569 ± 0.0015 Å |
| c | 13.2776 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2114.9 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0624 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0823 |
| Weighted residual factors for all reflections included in the refinement | 0.092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
7012361.cif |
| 179827 | 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 7/01/23. |
7012361.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7012361.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7012361.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7012361.cif |
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