Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4516331
Preview
| Coordinates | 4516331.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H26 Cl N O7 |
|---|---|
| Calculated formula | C18 H26 Cl N O7 |
| 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 | 9.3111 ± 0.0005 Å |
| b | 7.9191 ± 0.0004 Å |
| c | 28.5924 ± 0.0014 Å |
| α | 90° |
| β | 99.185 ± 0.002° |
| γ | 90° |
| Cell volume | 2081.24 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0399 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0968 |
| Weighted residual factors for all reflections included in the refinement | 0.101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231257 (current) | 2019-11-22 | cif/ Adding structures of 4516331 via cif-deposit CGI script. |
4516331.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.