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Information card for entry 1545168
Preview
| Coordinates | 1545168.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H15 N S2 |
|---|---|
| Calculated formula | C15 H15 N S2 |
| Title of publication | Protonation-Induced Sign Inversion of the Cotton Effects of Pyridinophanes. A Combined Experimental and Theoretical Study. |
| Authors of publication | Shimizu, Akinori; Inoue, Yoshihisa; Mori, Tadashi |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2017 |
| Journal volume | 121 |
| Journal issue | 5 |
| Pages of publication | 977 - 985 |
| a | 6.0518 ± 0.0006 Å |
| b | 7.3418 ± 0.0006 Å |
| c | 8.6695 ± 0.0006 Å |
| α | 68.482 ± 0.002° |
| β | 67.375 ± 0.003° |
| γ | 69.41 ± 0.003° |
| Cell volume | 320.67 ± 0.05 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for all reflections included in the refinement | 0.0545 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193604 (current) | 2017-03-04 | cif/ Updating files of 1545168 Original log message: Adding full bibliography for 1545168.cif. |
1545168.cif |
| 191038 | 2017-01-28 | cif/ Adding structures of 1545168 via cif-deposit CGI script. |
1545168.cif |
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Users of the data should acknowledge the original authors of the
structural data.