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Information card for entry 2236919
Preview
| Coordinates | 2236919.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tris(thiocyanato-κ<i>N</i>)tris(triphenylphosphine oxide-κ<i>O</i>)terbium(III) |
|---|---|
| Formula | C57 H45 N3 O3 P3 S3 Tb |
| Calculated formula | C57 H45 N3 O3 P3 S3 Tb |
| SMILES | [Tb]([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)(N=C=S)(N=C=S)N=C=S |
| Title of publication | Tris(thiocyanato-κ<i>N</i>)tris(triphenylphosphine oxide-κ<i>O</i>)terbium(III) |
| Authors of publication | Pham, Lam N.; Thames, Anthony T.; White, Frankie D.; Xiang, Kang Rui; Sykora, Richard E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | m1531 |
| a | 38.6774 ± 0.0005 Å |
| b | 38.6774 ± 0.0005 Å |
| c | 12.3956 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 16058.8 ± 0.4 Å3 |
| Cell temperature | 180 ± 0.1 K |
| Ambient diffraction temperature | 180 ± 0.1 K |
| Number of distinct elements | 7 |
| Space group number | 146 |
| Hermann-Mauguin space group symbol | R 3 :H |
| Hall space group symbol | R 3 |
| Residual factor for all reflections | 0.0338 |
| Residual factor for significantly intense reflections | 0.0258 |
| Weighted residual factors for significantly intense reflections | 0.0517 |
| Weighted residual factors for all reflections included in the refinement | 0.0556 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236919.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236919.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236919.cif |
| 71182 | 2013-01-18 | cif/ Adding structures of 2236919 via cif-deposit CGI script. |
2236919.cif |
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