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Information card for entry 4316414
Preview
| Coordinates | 4316414.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H26 Cl2 N2 O2 |
|---|---|
| Calculated formula | C12 H26 Cl2 N2 O2 |
| SMILES | [C@@H]1([C@@H](CCC1)O)[NH2+]CC[NH2+][C@@H]1[C@H](CCC1)O.[Cl-].[Cl-] |
| Title of publication | Amino-Alcohol Ligands: Synthesis and Structure of N,N'-bis(2-hydroxycyclopentyl)ethane-1,2-diamine and Its Salts, and an Assessment of Its Fitness and That of Related Ligands for Complexing Metal Ions |
| Authors of publication | Alvaro S. de Sousa; Manuel A. Fernandes; Kamentheren Padayachy; Helder M. Marques |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 8003 - 8011 |
| a | 5.8335 ± 0.0003 Å |
| b | 7.1178 ± 0.0004 Å |
| c | 9.9264 ± 0.0004 Å |
| α | 103.417 ± 0.003° |
| β | 94.39 ± 0.003° |
| γ | 109.438 ± 0.003° |
| Cell volume | 372.71 ± 0.03 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0569 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.0963 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| 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. |
4316414.cif |
| 179244 | 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 4/31/64. |
4316414.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4316414.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4316414.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' ) & |
4316414.cif |
| 9610 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4316414 via cif-deposit CGI script. |
4316414.cif |
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Users of the data should acknowledge the original authors of the
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