Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1556784
Preview
Coordinates | 1556784.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | SD-1‒27-6‒4 4-(1-pyrrolidinyl)-pyridine, (4-Br-PhCOOH)2 |
---|---|
Formula | C23 H22 Br2 N2 O4 |
Calculated formula | C23 H22 Br2 N2 O4 |
SMILES | Brc1ccc(cc1)C(=O)[O-].Brc1ccc(C(=O)O)cc1.c1(N2CCCC2)cc[nH+]cc1 |
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 | 9.3718 ± 0.0006 Å |
b | 9.6497 ± 0.0006 Å |
c | 14.1666 ± 0.0009 Å |
α | 98.672 ± 0.003° |
β | 105.769 ± 0.002° |
γ | 110.884 ± 0.003° |
Cell volume | 1107.38 ± 0.13 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 | 0.0999 |
Residual factor for significantly intense reflections | 0.0582 |
Weighted residual factors for significantly intense reflections | 0.1139 |
Weighted residual factors for all reflections included in the refinement | 0.1288 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1556784.html
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.