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Information card for entry 7213681
Preview
| Coordinates | 7213681.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C72 H50 Cl6 N6 O14 Pr2 |
|---|---|
| Calculated formula | C72 H50 Cl6 N6 O14 Pr2 |
| SMILES | c12cccc3[n]2[Pr]24(OC(=O)c5ccc(cc5)Cl)([OH2])([n]5ccccc15)([n]1c3cccc1)([O]=C(O2)c1ccc(cc1)Cl)[O]=C(O[Pr]123([n]5ccccc5c5cccc([n]15)c1[n]2cccc1)([O]=C(O3)c1ccc(cc1)Cl)(OC(=O)c1ccc(cc1)Cl)([O]=C(O4)c1ccc(cc1)Cl)[OH2])c1ccc(cc1)Cl |
| Title of publication | A series of Ln-p-chlorobenzoic acid–terpyridine complexes: lanthanide contraction effects, supramolecular interactions and luminescent behavior |
| Authors of publication | Carter, Korey P.; Pope, Simon J. A.; Cahill, Christopher L. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 10 |
| Pages of publication | 1873 |
| a | 13.47 ± 0.004 Å |
| b | 25.55 ± 0.007 Å |
| c | 9.964 ± 0.003 Å |
| α | 90° |
| β | 91.569 ± 0.004° |
| γ | 90° |
| Cell volume | 3427.9 ± 1.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0576 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0682 |
| Weighted residual factors for all reflections included in the refinement | 0.0766 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| 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 |
|---|---|---|---|
| 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. |
7213681.cif |
| 180467 | 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 7/21/36. |
7213681.cif |
| 105154 | 2014-03-11 | cif/ Adding structures of 7213681, 7213682, 7213683, 7213684, 7213685, 7213686, 7213687, 7213688, 7213689, 7213690, 7213691, 7213692, 7213693, 7213694, 7213695 via cif-deposit CGI script. |
7213681.cif |
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Users of the data should acknowledge the original authors of the
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