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Information card for entry 7214639
Preview
| Coordinates | 7214639.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H21 Cu N3 O3 |
|---|---|
| Calculated formula | C17 H21 Cu N3 O3 |
| SMILES | [n]12ccccc1C(=O)O[Cu]132[NH](Cc2c(O1)cccc2)CC[N]3(C)C |
| Title of publication | Effect of a methyl group on the spontaneous resolution of a square-pyramidal coordination compound: crystal packing and conglomerate formation |
| Authors of publication | Biswas, Apurba; Estarellas, Carolina; Frontera, Antonio; Ballester, Pablo; Drew, Michael G. B.; Gamez, Patrick; Ghosh, Ashutosh |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 18 |
| Pages of publication | 5854 |
| a | 7.3729 ± 0.0004 Å |
| b | 11.2139 ± 0.0004 Å |
| c | 20.1034 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1662.13 ± 0.13 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0611 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.0824 |
| Weighted residual factors for all reflections included in the refinement | 0.0892 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.974 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214639.cif |
| 180477 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/46. |
7214639.cif |
| 110933 | 2014-04-20 | cif/ Adding structures of 7214639, 7214640, 7214641 via cif-deposit CGI script. |
7214639.cif |
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Users of the data should acknowledge the original authors of the
structural data.