Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554982
Preview
| Coordinates | 1554982.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H60 N12 O16 S4 |
|---|---|
| Calculated formula | C30 H60 N12 O16 S4 |
| Title of publication | New "pyrene box" cages for adaptive guest conformations. |
| Authors of publication | Dumitrescu, Dan; Dumitru, Florina; Legrand, Yves-Marie; Petit, Eddy; van der Lee, Arie; Barboiu, Mihail |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 9 |
| Pages of publication | 2178 - 2181 |
| a | 13.4741 ± 0.0003 Å |
| b | 14.6965 ± 0.0003 Å |
| c | 22.6791 ± 0.0004 Å |
| α | 90° |
| β | 92.704 ± 0.0017° |
| γ | 90° |
| Cell volume | 4485.96 ± 0.16 Å3 |
| Cell temperature | 175 K |
| Ambient diffraction temperature | 175 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0871 |
| Residual factor for significantly intense reflections | 0.0769 |
| Weighted residual factors for all reflections | 0.0751 |
| Weighted residual factors for significantly intense reflections | 0.0684 |
| Weighted residual factors for all reflections included in the refinement | 0.0684 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1565 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238252 (current) | 2019-11-24 | cif/ Adding structures of 1554982 via cif-deposit CGI script. |
1554982.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.