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Information card for entry 1544141
Preview
| Coordinates | 1544141.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H15 N O S |
|---|---|
| Calculated formula | C15 H15 N O S |
| SMILES | N1(c2ccccc2Sc2ccccc12)CCOC |
| Title of publication | High current density, long duration cycling of soluble organic active species for non-aqueous redox flow batteries |
| Authors of publication | Milshtein, Jarrod D.; Kaur, Aman Preet; Casselman, Matthew D.; Kowalski, Jeffrey A.; Modekrutti, Subrahmanyam; Zhang, Peter L.; Harsha Attanayake, N.; Elliott, Corrine F.; Parkin, Sean R.; Risko, Chad; Brushett, Fikile R.; Odom, Susan A. |
| Journal of publication | Energy Environ. Sci. |
| Year of publication | 2016 |
| Journal volume | 9 |
| Journal issue | 11 |
| Pages of publication | 3531 |
| a | 8.7624 ± 0.0018 Å |
| b | 7.6786 ± 0.0015 Å |
| c | 19.134 ± 0.004 Å |
| α | 90° |
| β | 99.37 ± 0.03° |
| γ | 90° |
| Cell volume | 1270.2 ± 0.5 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 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 | 0.0546 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.113 |
| Weighted residual factors for all reflections included in the refinement | 0.1197 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544141.cif |
| 188249 | 2016-11-08 | cif/ Updating files of 1544139, 1544140, 1544141, 1544142 Original log message: Adding full bibliography for 1544139--1544142.cif. |
1544141.cif |
| 186589 | 2016-09-16 | cif/ Adding structures of 1544139, 1544140, 1544141, 1544142 via cif-deposit CGI script. |
1544141.cif |
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Users of the data should acknowledge the original authors of the
structural data.