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Information card for entry 4123324
Preview
| Coordinates | 4123324.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H42 Cu F12 N8 O5 P2 |
|---|---|
| Calculated formula | C27 H42 Cu F12 N8 O5 P2 |
| SMILES | C(C)OC(=O)C.[Cu]1234[n]5c(n(cc5)C)C[NH]4[C@H]4[C@H]5OC(C)(C)O[C@H]5O[C@@H]4C[N]2(Cc2[n]3ccn2C)Cc2[n]1ccn2C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Entasis through Hook-and-Loop Fastening in a Glycoligand with Cumulative Weak Forces Stabilizing Cu(I.). |
| Authors of publication | Garcia, Ludivine; Cisnetti, Federico; Gillet, Natacha; Guillot, Régis; Aumont-Nicaise, Magali; Piquemal, Jean-Philip; Desmadril, Michel; Lambert, François; Policar, Clotilde |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 3 |
| Pages of publication | 1141 - 1146 |
| a | 13.3723 ± 0.0006 Å |
| b | 14.617 ± 0.0007 Å |
| c | 18.6235 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3640.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 7 |
| 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 | 0.0645 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1341 |
| Weighted residual factors for all reflections included in the refinement | 0.1422 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| 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 |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123324.cif |
| 179035 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33. |
4123324.cif |
| 130306 | 2015-02-03 | cif/ Adding structures of 4123324, 4123325 via cif-deposit CGI script. |
4123324.cif |
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