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Information card for entry 7054237
Preview
| Coordinates | 7054237.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C47 H44 N15 O4 S7 Y |
|---|---|
| Calculated formula | C47 H40.5 N15 O4 S7 Y |
| SMILES | [Y]([OH2])([OH2])([OH2])(N=C=S)(N=C=S)(N=C=S)(N=C=S)N=C=S.[S-]C#N.[S-]C#N.O.n1ccc(cc1)c1cc[nH+]cc1.n1ccc(cc1)c1cc[nH+]cc1.n1ccc(cc1)c1cc[nH+]cc1.n1ccc(cc1)c1cc[nH+]cc1 |
| Title of publication | Supramolecular aggregation of yttrium thiocyanate with 4,4′-bipyridine |
| Authors of publication | Petrosyants, Svetlana; Dobrokhotova, Zhanna; Ilyukhin, Andrey; Novotortsev, Vladimir |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2014 |
| Journal volume | 38 |
| Journal issue | 8 |
| Pages of publication | 3803 |
| a | 10.922 ± 0.005 Å |
| b | 17.836 ± 0.011 Å |
| c | 28.622 ± 0.018 Å |
| α | 90° |
| β | 98.157 ± 0.018° |
| γ | 90° |
| Cell volume | 5519 ± 5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.2513 |
| Residual factor for significantly intense reflections | 0.0889 |
| Weighted residual factors for significantly intense reflections | 0.1724 |
| Weighted residual factors for all reflections included in the refinement | 0.2255 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.884 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180096 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/42. |
7054237.cif |
| 121737 | 2014-08-08 | cif/ Updating files of 7054233, 7054234, 7054235, 7054236, 7054237, 7054238, 7054239 Original log message: Adding full bibliography for 7054233--7054239.cif. |
7054237.cif |
| 114960 | 2014-05-31 | cif/ Adding structures of 7054233, 7054234, 7054235, 7054236, 7054237, 7054238, 7054239 via cif-deposit CGI script. |
7054237.cif |
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Users of the data should acknowledge the original authors of the
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