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Information card for entry 4347622
Preview
| Coordinates | 4347622.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C114 H58 Cl24 Gd4 N6 O24 |
|---|---|
| Calculated formula | C114 H58 Cl24 Gd4 N6 O24 |
| SMILES | [n]12ccccc1c1[n]3c(ccc1)c1[n](cccc1)[Gd]14523([O]=C(O[Gd]2367([O]=C(c8cc(cc(c8)Cl)Cl)O[Gd]89%10([O]=C(O2)c2cc(cc(c2)Cl)Cl)([O]=C(c2cc(cc(c2)Cl)Cl)[O]69)([O]7C(=[O]3)c2cc(cc(c2)Cl)Cl)[O]=C(O[Gd]236([n]7ccccc7c7[n]2c(ccc7)c2[n]3cccc2)([O]=C(O%10)c2cc(cc(c2)Cl)Cl)([O]=C(c2cc(cc(c2)Cl)Cl)O6)[O]=C(O8)c2cc(cc(c2)Cl)Cl)c2cc(cc(c2)Cl)Cl)([O]=C(O1)c1cc(cc(c1)Cl)Cl)OC(c1cc(cc(c1)Cl)Cl)=[O]4)c1cc(Cl)cc(c1)Cl)[O]=C(c1cc(cc(c1)Cl)Cl)O5 |
| Title of publication | Supramolecular Assembly of Molecular Rare-Earth-3,5-Dichlorobenzoic Acid-2,2':6',2″-Terpyridine Materials: Structural Systematics, Luminescence Properties, and Magnetic Behavior. |
| Authors of publication | Carter, Korey P.; Thomas, Kara E.; Pope, Simon J. A.; Holmberg, Rebecca J.; Butcher, Ray J.; Murugesu, Muralee; Cahill, Christopher L. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2016 |
| Journal volume | 55 |
| Journal issue | 14 |
| Pages of publication | 6902 - 6915 |
| a | 12.762 ± 0.006 Å |
| b | 16.214 ± 0.007 Å |
| c | 16.564 ± 0.007 Å |
| α | 74.969 ± 0.004° |
| β | 68.961 ± 0.005° |
| γ | 79.614 ± 0.005° |
| Cell volume | 3075 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0519 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.0949 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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 |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4347622.cif |
| 232409 | 2019-11-23 | cif/ Adding structures of 4347615, 4347616, 4347617, 4347618, 4347619, 4347620, 4347621, 4347622, 4347623, 4347624, 4347625, 4347626, 4347627, 4347628, 4347629, 4347630 via cif-deposit CGI script. |
4347622.cif |
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Users of the data should acknowledge the original authors of the
structural data.