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Information card for entry 1504408
Preview
| Coordinates | 1504408.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H16 Cu2 N4 O6 |
|---|---|
| Calculated formula | C6 H16 Cu2 N4 O6 |
| SMILES | C1CC[NH2][Cu]23([O]1[Cu]14([NH2]CCC[O]21)ON=[O]4)ON=[O]3 |
| Title of publication | A combined experimental and theoretical charge density study of the chemical bonding and magnetism in 3-amino-propanolato Cu(II) complexes containing weakly coordinated anions. |
| Authors of publication | Farrugia, Louis J.; Middlemiss, Derek S.; Sillanpää, Reijo; Seppälä, Petri |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2008 |
| Journal volume | 112 |
| Journal issue | 38 |
| Pages of publication | 9050 - 9067 |
| a | 8.3459 ± 0.0002 Å |
| b | 8.5084 ± 0.0002 Å |
| c | 17.1684 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1219.13 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.026 |
| Residual factor for significantly intense reflections | 0.02 |
| Weighted residual factors for all reflections included in the refinement | 0.028 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.692 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504408.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504408.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504408.cif |
| 42020 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504407, 1504408, 1504409, 1504410 via cif-deposit CGI script. |
1504408.cif |
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Users of the data should acknowledge the original authors of the
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