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Information card for entry 1568190
Preview
| Coordinates | 1568190.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49.5 H58 Co N2 O4 S2 |
|---|---|
| Calculated formula | C49.5 H58 Co N2 O4 S2 |
| Title of publication | Electronic structure of cobalt valence tautomeric molecules in different environments. |
| Authors of publication | Mishra, Esha; Ekanayaka, Thilini K.; Panagiotakopoulos, Theodoros; Le, Duy; Rahman, Talat S.; Wang, Ping; McElveen, Kayleigh A.; Phillips, Jared P.; Zaid Zaz, M.; Yazdani, Saeed; N'Diaye, Alpha T; Lai, Rebecca Y.; Streubel, Robert; Cheng, Ruihua; Shatruk, Michael; Dowben, Peter A. |
| Journal of publication | Nanoscale |
| Year of publication | 2023 |
| Journal volume | 15 |
| Journal issue | 5 |
| Pages of publication | 2044 - 2053 |
| a | 8.0196 ± 0.0002 Å |
| b | 10.2784 ± 0.0003 Å |
| c | 15.7772 ± 0.0004 Å |
| α | 73.71 ± 0.002° |
| β | 82.873 ± 0.002° |
| γ | 83.416 ± 0.002° |
| Cell volume | 1234.28 ± 0.06 Å3 |
| Cell temperature | 229.99 ± 0.1 K |
| Ambient diffraction temperature | 230 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0816 |
| Residual factor for significantly intense reflections | 0.0625 |
| Weighted residual factors for significantly intense reflections | 0.194 |
| Weighted residual factors for all reflections included in the refinement | 0.2085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281487 (current) | 2023-03-04 | cif/ Updating files of 1568190 Original log message: Adding full bibliography for 1568190.cif. |
1568190.cif |
| 280028 | 2022-12-24 | cif/ Adding structures of 1568190 via cif-deposit CGI script. |
1568190.cif |
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Users of the data should acknowledge the original authors of the
structural data.