Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4516332
Preview
| Coordinates | 4516332.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H26 Cl N O11 |
|---|---|
| Calculated formula | C18 H26 Cl N O11 |
| Title of publication | Hydrogen Bond Hierarchy: Persistent Phenol···Chloride Hydrogen Bonds in the Presence of Carboxylic Acid Moieties |
| Authors of publication | Duggirala, Naga Kiran; Wood, Geoffrey P. F.; Fischer, Addison; Wojtas, Łukasz; Perry, Miranda L.; Zaworotko, Michael J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 9 |
| Pages of publication | 4341 |
| a | 7.1511 ± 0.0002 Å |
| b | 12.2664 ± 0.0002 Å |
| c | 12.8326 ± 0.0002 Å |
| α | 77.93 ± 0.001° |
| β | 75.339 ± 0.001° |
| γ | 87.319 ± 0.001° |
| Cell volume | 1064.91 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0408 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0991 |
| Weighted residual factors for all reflections included in the refinement | 0.1032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231258 (current) | 2019-11-22 | cif/ Adding structures of 4516332 via cif-deposit CGI script. |
4516332.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.