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Information card for entry 4334788
Preview
| Coordinates | 4334788.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H13 F3 N4 O3 S |
|---|---|
| Calculated formula | C18 H13 F3 N4 O3 S |
| SMILES | c1ccc2ccn(c2n1)c1cccc(c2cccc[nH+]2)n1.C(F)(F)(F)S(=O)(=O)[O-] |
| Title of publication | A Polyaromatic Terdentate Binding Unit with Fused 5,6-Membered Chelates for Complexing s-, p-, d-, and f-Block Cations |
| Authors of publication | Thi Nhu Y Hoang; Marie Humbert-Droz; Thibault Dutronc; Laure Guénée; Céline Besnard; Claude Piguet |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 5570 - 5580 |
| a | 6.94004 ± 0.00012 Å |
| b | 11.60676 ± 0.00013 Å |
| c | 22.9171 ± 0.0003 Å |
| α | 90° |
| β | 98.1622 ± 0.0015° |
| γ | 90° |
| Cell volume | 1827.3 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0639 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.1733 |
| Weighted residual factors for all reflections included in the refinement | 0.1804 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4334788.cif |
| 179450 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/47. |
4334788.cif |
| 100661 | 2014-02-06 | cif/ Adding structures of 4334788 via cif-deposit CGI script. |
4334788.cif |
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Users of the data should acknowledge the original authors of the
structural data.