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Information card for entry 4329797
Preview
| Coordinates | 4329797.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H42 Ce N6 O6 P3 |
|---|---|
| Calculated formula | C42 H42 Ce N6 O6 P3 |
| SMILES | [Ce]12345678O[P@@](=O)(c9[n]6c(C[N]63CC[N]4(CC[N]5(CC6)Cc3[n]8c([P@](=O)(O2)c2ccccc2)ccc3)Cc2[n]7c([P@](=O)(O1)c1ccccc1)ccc2)ccc9)c1ccccc1.[Ce]12345678O[P@](=O)(c9[n]6c(C[N]63CC[N]4(CC[N]5(CC6)Cc3[n]8c([P@@](=O)(O2)c2ccccc2)ccc3)Cc2[n]7c([P@@](=O)(O1)c1ccccc1)ccc2)ccc9)c1ccccc1 |
| Title of publication | Isostructural Series of Nine-Coordinate Chiral Lanthanide Complexes Based on Triazacyclononane |
| Authors of publication | James W. Walton; Rachel Carr; Nicholas H. Evans; Alexander M. Funk; Alan M. Kenwright; David Parker; Dmitry S. Yufit; Mauro Botta; Sara De Pinto; Ka-Leung Wong |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 8042 - 8056 |
| a | 11.266 ± 0.0002 Å |
| b | 14.069 ± 0.0004 Å |
| c | 17.2816 ± 0.0003 Å |
| α | 110.42 ± 0.0019° |
| β | 99.5765 ± 0.0017° |
| γ | 101.542 ± 0.002° |
| Cell volume | 2430.51 ± 0.1 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.0473 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0801 |
| Weighted residual factors for all reflections included in the refinement | 0.0837 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4329797.cif |
| 179400 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/97. |
4329797.cif |
| 79038 | 2013-04-04 | cif/ Adding structures of 4329797 via cif-deposit CGI script. |
4329797.cif |
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