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Information card for entry 4313479
Preview
| Coordinates | 4313479.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | PR-Me-3,2-HOPO |
|---|---|
| Chemical name | 3-Hydroxy-1-methyl-2-oxo-1,2-dihydro-pyridine-4-carboxylic acid propylamide |
| Formula | C10 H14 N2 O3 |
| Calculated formula | C10 H14 N2 O3 |
| SMILES | O=c1n(C)ccc(c1O)C(=O)NCCC |
| Title of publication | Thorium(IV) Complexes of Bidentate Hydroxypyridinonates1 |
| Authors of publication | Jide Xu; Donald W. Whisenhunt; Alan C. Veeck; Linda C. Uhlir; Kenneth N. Raymond |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 2665 - 2674 |
| a | 8.1492 ± 0.0007 Å |
| b | 11.126 ± 0.0009 Å |
| c | 23.402 ± 0.002 Å |
| α | 87.569 ± 0.001° |
| β | 86.592 ± 0.001° |
| γ | 87.48 ± 0.001° |
| Cell volume | 2114.3 ± 0.3 Å3 |
| Cell temperature | 134 ± 2 K |
| Ambient diffraction temperature | 134 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0914 |
| Residual factor for significantly intense reflections | 0.0637 |
| Weighted residual factors for significantly intense reflections | 0.1219 |
| Weighted residual factors for all reflections included in the refinement | 0.1383 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4313479.cif |
| 179193 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/34. |
4313479.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4313479.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4313479.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4313479.cif |
| 6548 | 2011-01-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4313479 via cif-deposit CGI script. |
4313479.cif |
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Users of the data should acknowledge the original authors of the
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