Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2105081
Preview
| Coordinates | 2105081.cif |
|---|---|
| Structure factors | 2105081.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Fom_F |
|---|---|
| Chemical name | 2-Fluoro-N-(pyridin-3-yl)benzamide |
| Formula | C12 H9 F N2 O |
| Calculated formula | C12 H9 F N2 O |
| SMILES | Fc1c(C(=O)Nc2cnccc2)cccc1 |
| Title of publication | Structural systematics and conformational analyses of a 3 ×3 isomer grid of fluoro-<i>N</i>-(pyridyl)benzamides: physicochemical correlations, polymorphism and isomorphous relationships |
| Authors of publication | Mocilac, Pavle; Donnelly, Katie; Gallagher, John F. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | 189 - 203 |
| a | 5.4788 ± 0.0002 Å |
| b | 8.8223 ± 0.0004 Å |
| c | 20.4414 ± 0.0007 Å |
| α | 90° |
| β | 92.15 ± 0.004° |
| γ | 90° |
| Cell volume | 987.35 ± 0.07 Å3 |
| Cell temperature | 294 ± 1 K |
| Ambient diffraction temperature | 294 ± 1 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 | 0.063 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1095 |
| Weighted residual factors for all reflections included in the refinement | 0.1217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201972 (current) | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2105081.cif 2105081.hkl |
| 180909 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/50. |
2105081.cif 2105081.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105081.cif 2105081.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105081.cif 2105081.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2105081.cif 2105081.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2105081.cif 2105081.hkl |
| 55466 | 2012-05-05 | cif/ Adding structures of 2105074, 2105075, 2105076, 2105077, 2105078, 2105079, 2105080, 2105081, 2105082, 2105083, 2105084 via cif-deposit CGI script. |
2105081.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.