Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4511046
Preview
| Coordinates | 4511046.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H18 Cl N3 O3 S |
|---|---|
| Calculated formula | C13.01 H18.02 Cl N3 O3 S |
| Title of publication | Guest Molecules Confined in Amphipathic Crystals as Revealed by X-ray Diffraction and MAS NMR† |
| Authors of publication | Comotti, Angiolina; Bracco, Silvia; Sozzani, Piero; Hawxwell, Samuel M.; Hu, Chunhua; Ward, Michael D. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 7 |
| Pages of publication | 2999 |
| a | 19.69 ± 0.003 Å |
| b | 19.69 ± 0.003 Å |
| c | 7.6026 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 2552.6 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 176 |
| Hermann-Mauguin space group symbol | P 63/m |
| Hall space group symbol | -P 6c |
| Residual factor for all reflections | 0.0962 |
| Residual factor for significantly intense reflections | 0.0661 |
| Weighted residual factors for significantly intense reflections | 0.1835 |
| Weighted residual factors for all reflections included in the refinement | 0.2007 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179657 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/10. |
4511046.cif |
| 114676 | 2014-05-29 | cif/ Adding structures of 4511046 via cif-deposit CGI script. |
4511046.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.