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Information card for entry 1516770
Preview
| Coordinates | 1516770.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 N2 O S3 |
|---|---|
| Calculated formula | C18 H18 N2 O S3 |
| SMILES | S=C1C(=S)C(=C1Nc1ccccc1)Nc1ccccc1.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 | 8.0488 ± 0.0001 Å |
| b | 11.6233 ± 0.0001 Å |
| c | 19.2104 ± 0.0001 Å |
| α | 90° |
| β | 90.883 ± 0.001° |
| γ | 90° |
| Cell volume | 1796.99 ± 0.03 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150.01 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0315 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.1166 |
| Weighted residual factors for all reflections included in the refinement | 0.1199 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1516770.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. |
1516770.cif |
| 121563 | 2014-08-08 | cif/ Updating files of 1516768, 1516769, 1516770, 1516771 Original log message: Adding full bibliography for 1516768--1516771.cif. |
1516770.cif |
| 118881 | 2014-07-02 | cif/ Adding structures of 1516768, 1516769, 1516770, 1516771 via cif-deposit CGI script. |
1516770.cif |
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