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Information card for entry 4501393
Preview
| Coordinates | 4501393.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H22 Cu N4 O6 |
|---|---|
| Calculated formula | C18 H22 Cu N4 O6 |
| SMILES | [Cu]([n]1ccc(cc1)NC(=O)C)([n]1ccc(cc1)NC(=O)C)(OC(=O)C)OC(=O)C |
| Title of publication | Crystal Engineering Studies with Monocarboxamidoalkanes Having C- or N-Terminal Pyridine and Their Coordination Complexes |
| Authors of publication | Mukherjee, Gargi; Biradha, Kumar |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 12 |
| Pages of publication | 5649 |
| a | 7.6683 ± 0.0007 Å |
| b | 8.5377 ± 0.0008 Å |
| c | 8.605 ± 0.0008 Å |
| α | 73.392 ± 0.003° |
| β | 71.199 ± 0.003° |
| γ | 83.191 ± 0.003° |
| Cell volume | 510.84 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0453 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.1113 |
| Weighted residual factors for all reflections included in the refinement | 0.1183 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.899 |
| 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. |
4501393.cif |
| 179544 | 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 4/50/13. |
4501393.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501393.cif |
| 34884 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4501386, 4501387, 4501388, 4501389, 4501390, 4501391, 4501392, 4501393, 4501394, 4501395, 4501396 via cif-deposit CGI script. |
4501393.cif |
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