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Information card for entry 4506515
Preview
| Coordinates | 4506515.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | aquabis(L-isoleucinato)copper(II) |
|---|---|
| Chemical name | cis aquabis(L-isoleucinato-N,O)copper(II) |
| Formula | C12 H26 Cu N2 O5 |
| Calculated formula | C12 H26 Cu N2 O5 |
| SMILES | C1(=O)[C@H]([C@@H](C)CC)[NH2][Cu]2([NH2][C@H](C(=O)O2)[C@@H](C)CC)(O1)[OH2] |
| Title of publication | Modeling Triple Conformational Disorder in a New Crystal Polymorph ofcis-Aquabis(l-isoleucinato)copper(II) |
| Authors of publication | Marković, Marijana; Milić, Dalibor; Sabolović, Jasmina |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 8 |
| Pages of publication | 4116 |
| a | 7.5799 ± 0.0015 Å |
| b | 9.4213 ± 0.0019 Å |
| c | 21.537 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1538 ± 0.5 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0301 |
| Residual factor for significantly intense reflections | 0.0221 |
| Weighted residual factors for significantly intense reflections | 0.0529 |
| Weighted residual factors for all reflections included in the refinement | 0.0541 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4506515.cif |
| 179601 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/65. |
4506515.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506515.cif |
| 66202 | 2012-09-09 | cif/ Adding structures of 4506515, 4506516, 4506517 via cif-deposit CGI script. |
4506515.cif |
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Users of the data should acknowledge the original authors of the
structural data.