Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
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 |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.