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Information card for entry 1516771
Preview
| Coordinates | 1516771.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H56 N2 O2 S4 |
|---|---|
| Calculated formula | C36 H56 N2 O2 S4 |
| SMILES | CC(C)(C)c1cc(NC2=C(Nc3cc(cc(c3)C(C)(C)C)C(C)(C)C)C(=S)C2=S)cc(C(C)(C)C)c1.S(=O)(C)C.S(=O)(C)C |
| Title of publication | Thiosquaramides: pH switchable anion transporters |
| Authors of publication | Busschaert, Nathalie; Elmes, Robert B. P.; Czech, Dawid D.; Wu, Xin; Kirby, Isabelle L.; Peck, Evan M.; Hendzel, Kevin D.; Shaw, Scott K.; Chan, Bun; Smith, Bradley D.; Jolliffe, Katrina A.; Gale, Philip A. |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 9 |
| Pages of publication | 3617 |
| a | 18.2073 ± 0.0006 Å |
| b | 11.9379 ± 0.0002 Å |
| c | 19.5492 ± 0.0006 Å |
| α | 90° |
| β | 115.355 ± 0.004° |
| γ | 90° |
| Cell volume | 3839.8 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.104 |
| Residual factor for significantly intense reflections | 0.0742 |
| Weighted residual factors for significantly intense reflections | 0.2098 |
| Weighted residual factors for all reflections included in the refinement | 0.2305 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516771.cif |
| 204128 | 2017-12-10 | cif/1/ Updating space group information in entries 1514130, 1516771, 1517310, 1520299, 1520531, 1520575, 1520576, 1545209, 1545210, 1547017, 1547018, 1547824, 1547886, 1548185, 1548240. |
1516771.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516771.cif |
| 121563 | 2014-08-08 | cif/ Updating files of 1516768, 1516769, 1516770, 1516771 Original log message: Adding full bibliography for 1516768--1516771.cif. |
1516771.cif |
| 118881 | 2014-07-02 | cif/ Adding structures of 1516768, 1516769, 1516770, 1516771 via cif-deposit CGI script. |
1516771.cif |
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Users of the data should acknowledge the original authors of the
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