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Information card for entry 1559979
Preview
| Coordinates | 1559979.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H36 N2 O S2 |
|---|---|
| Calculated formula | C30 H36 N2 O S2 |
| Title of publication | N-Oxide S‒O chalcogen bonding in conjugated materials |
| Authors of publication | Sinclair, Geoffrey S.; Claridge, Robert C. M.; Kukor, Andrew J.; Hopkins, W. Scott; Schipper, Derek J. |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 6 |
| Pages of publication | 2304 - 2312 |
| a | 6.7333 ± 0.0017 Å |
| b | 7.2344 ± 0.0018 Å |
| c | 14.884 ± 0.004 Å |
| α | 85.396 ± 0.007° |
| β | 80.658 ± 0.007° |
| γ | 74.043 ± 0.007° |
| Cell volume | 687.4 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0902 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.0892 |
| Weighted residual factors for all reflections included in the refinement | 0.0998 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.203 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 262543 (current) | 2021-03-05 | cif/ Updating files of 1559978, 1559979 Original log message: Adding full bibliography for 1559978--1559979.cif. |
1559979.cif |
| 260840 | 2021-01-08 | cif/ Adding structures of 1559978, 1559979 via cif-deposit CGI script. |
1559979.cif |
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Users of the data should acknowledge the original authors of the
structural data.