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Information card for entry 7012363
Preview
| Coordinates | 7012363.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | tris(O,O'-nitrato)diaquascandium(III)bis(1,4,7,10-tetraoxacyclododecane) |
|---|---|
| Formula | C16 H36 N3 O19 Sc |
| Calculated formula | C16 H36 N3 O19 Sc |
| SMILES | C1COCCOCCOCCO1.N1(=O)=[O][Sc]23(O1)(ON(=[O]2)=O)(ON(=O)=[O]3)([OH2])[OH2].C1COCCOCCOCCO1 |
| 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 | 11.6362 ± 0.0015 Å |
| b | 13.432 ± 0.003 Å |
| c | 8.7311 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1364.6 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0601 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections included in the refinement | 0.0883 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7012363.cif |
| 213973 | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7012363.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. |
7012363.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7012363.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7012363.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7012363.cif |
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