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Information card for entry 1545414
Preview
| Coordinates | 1545414.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H16 Br N S2 |
|---|---|
| Calculated formula | C15 H16 Br N S2 |
| SMILES | [Br-].S1Cc2[nH+]cc(cc2)CSCc2ccc(cc2)C1 |
| 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 | 8.363 ± 0.0004 Å |
| b | 15.0592 ± 0.0006 Å |
| c | 11.8316 ± 0.0006 Å |
| α | 90° |
| β | 100.073 ± 0.0015° |
| γ | 90° |
| Cell volume | 1467.1 ± 0.12 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 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 significantly intense reflections | 0.0739 |
| Weighted residual factors for all reflections included in the refinement | 0.0811 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193318 (current) | 2017-03-04 | cif/ Adding structures of 1545414 via cif-deposit CGI script. |
1545414.cif |
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