Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1556783
Preview
| Coordinates | 1556783.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | S—AV-14–5 4-Br-PhCH(=NOH), 4-(1-pyrrolidinyl)-pyridine |
|---|---|
| Formula | C16 H18 Br N3 O |
| Calculated formula | C16 H18 Br N3 O |
| SMILES | Brc1ccc(cc1)/C=N/O.c1cc(N2CCCC2)ccn1 |
| Title of publication | A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems. |
| Authors of publication | Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John |
| Journal of publication | IUCrJ |
| Year of publication | 2015 |
| Journal volume | 2 |
| Journal issue | Pt 5 |
| Pages of publication | 498 - 510 |
| a | 7.809 ± 0.0011 Å |
| b | 9.6156 ± 0.0014 Å |
| c | 11.452 ± 0.0018 Å |
| α | 101.314 ± 0.005° |
| β | 94.225 ± 0.005° |
| γ | 113.541 ± 0.004° |
| Cell volume | 761.9 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0397 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0706 |
| Weighted residual factors for all reflections included in the refinement | 0.0782 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1556783.cif |
| 246058 | 2019-12-26 | cif/ Adding structures of 1556782, 1556783, 1556784, 1556785, 1556786, 1556787, 1556788, 1556789, 1556790, 1556791, 1556792, 1556793, 1556794, 1556795, 1556796, 1556797, 1556798, 1556799, 1556800, 1556801, 1556802, 1556803, 1556804, 1556805 via cif-deposit CGI script. |
1556783.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.