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Information card for entry 7227590
Preview
| Coordinates | 7227590.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C72 H50 Br6 N6 Nd2 O14 |
|---|---|
| Calculated formula | C72 H50 Br6 N6 Nd2 O14 |
| SMILES | c1cccc2c3cccc4[n]3[Nd]35([n]6c4cccc6)([n]12)(OC(=O)c1ccc(cc1)Br)([O]=C(O3)c1ccc(cc1)Br)([O]=C(c1ccc(cc1)Br)O[Nd]123([n]4c(c6cccc(c7cccc[n]27)[n]16)cccc4)(OC(=O)c1ccc(Br)cc1)([O]=C(O3)c1ccc(Br)cc1)([O]=C(O5)c1ccc(Br)cc1)[OH2])[OH2] |
| Title of publication | RE-p-halobenzoic acid–terpyridine complexes, Part II: structural diversity, supramolecular assembly, and luminescence properties in a series of p-bromobenzoic acid rare-earth hybrid materials |
| Authors of publication | Ridenour, J. August; Carter, Korey P.; Butcher, Ray J.; Cahill, Christopher L. |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 8 |
| Pages of publication | 1172 |
| a | 13.8199 ± 0.001 Å |
| b | 25.3181 ± 0.0018 Å |
| c | 9.9662 ± 0.0007 Å |
| α | 90° |
| β | 91.308 ± 0.001° |
| γ | 90° |
| Cell volume | 3486.2 ± 0.4 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 | 0.0517 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.062 |
| Weighted residual factors for all reflections included in the refinement | 0.0677 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| 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 |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227590.cif |
| 193755 | 2017-03-05 | cif/ Updating files of 7227579, 7227580, 7227581, 7227582, 7227583, 7227584, 7227585, 7227586, 7227587, 7227588, 7227589, 7227590, 7227591, 7227592, 7227593, 7227594, 7227595, 7227596, 7227597, 7227598, 7227599, 7227600, 7227601, 7227602 Original log message: Adding full bibliography for 7227579--7227602.cif. |
7227590.cif |
| 191149 | 2017-01-31 | cif/ Adding structures of 7227579, 7227580, 7227581, 7227582, 7227583, 7227584, 7227585, 7227586, 7227587, 7227588, 7227589, 7227590, 7227591, 7227592, 7227593, 7227594, 7227595, 7227596, 7227597, 7227598, 7227599, 7227600, 7227601, 7227602 via cif-deposit CGI script. |
7227590.cif |
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Users of the data should acknowledge the original authors of the
structural data.