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Information card for entry 4347616
Preview
| Coordinates | 4347616.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C72 H44 Cl12 La2 N6 O14 |
|---|---|
| Calculated formula | C72 H44 Cl12 La2 N6 O14 |
| SMILES | [n]12[La]345([n]6c(c2cccc1c1cccc[n]31)cccc6)([O]=C(O4)c1cc(cc(c1)Cl)Cl)(OC(=O)c1cc(cc(c1)Cl)Cl)([O]=C(O[La]123([n]4ccccc4c4cccc([n]14)c1[n]2cccc1)([O]=C(O3)c1cc(cc(c1)Cl)Cl)(OC(=O)c1cc(cc(c1)Cl)Cl)([O]=C(O5)c1cc(cc(c1)Cl)Cl)[OH2])c1cc(cc(c1)Cl)Cl)[OH2] |
| 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 | 10.5927 ± 0.001 Å |
| b | 13.198 ± 0.0012 Å |
| c | 15.48 ± 0.0014 Å |
| α | 67.675 ± 0.011° |
| β | 88.912 ± 0.012° |
| γ | 69.615 ± 0.012° |
| Cell volume | 1860.5 ± 0.4 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 | 0.0366 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0579 |
| Weighted residual factors for all reflections included in the refinement | 0.0612 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
4347616.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. |
4347616.cif |
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Users of the data should acknowledge the original authors of the
structural data.