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Information card for entry 4338660
Preview
| Coordinates | 4338660.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C35 H36 N4 O S |
|---|---|
| Calculated formula | C35 H36 N4 O S |
| SMILES | S1\C(=N/N=C/c2ccccc2)c2ccccc2C21c1ccc(N(CC)CC)cc1Oc1c2ccc(N(CC)CC)c1 |
| Title of publication | Recognition Preference of Rhodamine-Thiospirolactams for Mercury(II) in Aqueous Solution |
| Authors of publication | Huang, Wei; Song, Chunxia; He, Cheng; Lv, Guojun; Hu, Xiaoyue; Zhu, Xiang; Duan, Chunying |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Journal issue | 12 |
| Pages of publication | 5061 - 5072 |
| a | 15.7859 ± 0.0017 Å |
| b | 12.2286 ± 0.0013 Å |
| c | 17.5369 ± 0.0018 Å |
| α | 90° |
| β | 115.876 ± 0.006° |
| γ | 90° |
| Cell volume | 3045.9 ± 0.6 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0892 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.13 |
| Weighted residual factors for all reflections included in the refinement | 0.146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4338660.cif |
| 210066 | 2018-08-23 | cif/4/ Updating bibliography in entries 4302255-4302257, 4338659-4338661. Marking entries 4302255-4302257 as duplicates of entries 4338660, 4338661, 4338659. |
4338660.cif |
| 179489 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/86. |
4338660.cif |
| 114780 | 2014-05-29 | cif/ Adding structures of 4338660 via cif-deposit CGI script. |
4338660.cif |
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Users of the data should acknowledge the original authors of the
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