Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1505171
Preview
| Coordinates | 1505171.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 3-(4-pyridyl)-pyrazole, 2,6-difluorobenzoic acid |
|---|---|
| Formula | C15 H11 F2 N3 O2 |
| Calculated formula | C15 H11 F2 N3 O2 |
| SMILES | [nH+]1ccc(cc1)c1n[nH]cc1.c1(C(=O)[O-])c(F)cccc1F |
| Title of publication | Cocrystal or Salt: Does It Really Matter? |
| Authors of publication | Aakeröy, Christer B.; Fasulo, Meg E.; Desper, John |
| Journal of publication | Molecular Pharmaceutics |
| Year of publication | 2007 |
| Journal volume | 4 |
| Journal issue | 3 |
| Pages of publication | 317 |
| a | 7.1555 ± 0.0008 Å |
| b | 17.958 ± 0.002 Å |
| c | 10.9686 ± 0.0012 Å |
| α | 90° |
| β | 101.301 ± 0.002° |
| γ | 90° |
| Cell volume | 1382.1 ± 0.3 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0607 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1056 |
| Weighted residual factors for all reflections included in the refinement | 0.1137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505171.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505171.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505171.cif |
| 45390 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505170, 1505171, 1505172, 1505173 via cif-deposit CGI script. |
1505171.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.