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Information card for entry 1547777
Preview
| Coordinates | 1547777.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H19 N O2 S2 |
|---|---|
| Calculated formula | C17 H19 N O2 S2 |
| SMILES | S1Cc2c(OC)cc(c(OC)c2)CSCc2ncc(cc2)C1 |
| Title of publication | A Combined Experimental and Theoretical Study on the Circular Dichroism of Staggered and Eclipsed Forms of Dimethoxy[2.2]-, [3.2]-, and [3.3]Pyridinophanes and Their Protonated Forms. |
| 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 | 44 |
| Pages of publication | 8389 - 8398 |
| a | 7.6012 ± 0.0006 Å |
| b | 10.7068 ± 0.0009 Å |
| c | 9.9472 ± 0.0007 Å |
| α | 90° |
| β | 100.274 ± 0.0017° |
| γ | 90° |
| Cell volume | 796.57 ± 0.11 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.0666 |
| Weighted residual factors for all reflections included in the refinement | 0.1408 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.271 |
| Diffraction radiation wavelength | 0.71075 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. |
1547777.cif |
| 203991 | 2017-12-05 | cif/ Updating files of 1547777, 1547778, 1547779, 1547780 Original log message: Adding full bibliography for 1547777--1547780.cif. |
1547777.cif |
| 202313 | 2017-10-26 | cif/ Adding structures of 1547777 via cif-deposit CGI script. |
1547777.cif |
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Users of the data should acknowledge the original authors of the
structural data.