Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7204836
Preview
| Coordinates | 7204836.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-(2,6-difluorophenyl)benzimidazolyl-N,N'-dioxide |
|---|---|
| Formula | C13 H7 F2 N2 O2 |
| Calculated formula | C13 H7 F2 N2 O2 |
| SMILES | Fc1c(C2=N(=O)c3ccccc3[N]2=O)c(F)ccc1 |
| Title of publication | Synthesis, structural, and magnetic characterization of substituted benzoimidazole-l-yl N,N?-dioxides |
| Authors of publication | Zakrassov, Alexander; Shteiman, Vitaly; Sheynin, Yana; Tumanskii, Boris; Botoshansky, Mark; Kapon, Moshe; Keren, Amit; Kaftory, Menahem; Vos, Thomas E.; Miller, Joel S. |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2004 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 1827 |
| a | 6.942 ± 0.001 Å |
| b | 21.265 ± 0.003 Å |
| c | 8.886 ± 0.001 Å |
| α | 90° |
| β | 121.3 ± 0.02° |
| γ | 90° |
| Cell volume | 1120.8 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1253 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1079 |
| Weighted residual factors for all reflections included in the refinement | 0.1418 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180379 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/48. |
7204836.cif |
| 171772 | 2015-12-31 | cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries. |
7204836.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7204836.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204836.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7204836.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.