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Information card for entry 1516769
Preview
| Coordinates | 1516769.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H50 N2 O3 S |
|---|---|
| Calculated formula | C34 H50 N2 O3 S |
| SMILES | O=C1C(=C(Nc2cc(cc(c2)C(C)(C)C)C(C)(C)C)C1=O)Nc1cc(cc(c1)C(C)(C)C)C(C)(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 | 11.0175 ± 0.0006 Å |
| b | 12.8086 ± 0.0007 Å |
| c | 12.9025 ± 0.0007 Å |
| α | 91.871 ± 0.002° |
| β | 113.774 ± 0.002° |
| γ | 96.73 ± 0.002° |
| Cell volume | 1648.39 ± 0.16 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.084 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.0965 |
| Weighted residual factors for all reflections included in the refinement | 0.1109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1516769.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
1516769.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. |
1516769.cif |
| 121563 | 2014-08-08 | cif/ Updating files of 1516768, 1516769, 1516770, 1516771 Original log message: Adding full bibliography for 1516768--1516771.cif. |
1516769.cif |
| 118881 | 2014-07-02 | cif/ Adding structures of 1516768, 1516769, 1516770, 1516771 via cif-deposit CGI script. |
1516769.cif |
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Users of the data should acknowledge the original authors of the
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