Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4511245
Preview
| Coordinates | 4511245.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H2 F4 N2 |
|---|---|
| Calculated formula | C7 H2 F4 N2 |
| SMILES | [nH]1c2c(nc1)c(c(c(c2F)F)F)F |
| Title of publication | Structural Investigation of Weak Intermolecular Interactions (Hydrogen and Halogen Bonds) in Fluorine-Substituted Benzimidazoles |
| Authors of publication | Pérez-Torralba, Marta; García, M. Ángeles; López, Concepción; Torralba, M. Carmen; Torres, M. Rosario; Claramunt, Rosa M.; Elguero, José |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 7 |
| Pages of publication | 3499 |
| a | 18.342 ± 0.005 Å |
| b | 7.221 ± 0.002 Å |
| c | 21.239 ± 0.006 Å |
| α | 90° |
| β | 90.928 ± 0.005° |
| γ | 90° |
| Cell volume | 2812.7 ± 1.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1311 |
| Residual factor for significantly intense reflections | 0.0615 |
| Weighted residual factors for significantly intense reflections | 0.1415 |
| Weighted residual factors for all reflections included in the refinement | 0.1698 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179659 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/12. |
4511245.cif |
| 119022 | 2014-07-05 | cif/ Updating files of 4511245, 4511246, 4511247, 4511248, 4511249, 4511250, 4511251 Original log message: Adding full bibliography for 4511245--4511251.cif. |
4511245.cif |
| 115591 | 2014-06-05 | cif/ Adding structures of 4511245, 4511246, 4511247, 4511248, 4511249, 4511250, 4511251 via cif-deposit CGI script. |
4511245.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.