Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019409
Preview
| Coordinates | 2019409.cif |
|---|---|
| Structure factors | 2019409.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(4-Bromophenyl)-1-(4-nitrophenyl)-1<i>H</i>-benzimidazole |
|---|---|
| Formula | C19 H12 Br N3 O2 |
| Calculated formula | C19 H12 Br N3 O2 |
| SMILES | Brc1ccc(c2n(c3ccccc3n2)c2ccc(N(=O)=O)cc2)cc1 |
| Title of publication | π-stacking and C—<i>X</i>···<i>D</i> (<i>X</i> = H, NO~2~; <i>D</i> = O, π) interactions in the crystal network of both C—H···N and π-stacked dimers of 1,2-bis(4-bromophenyl)-1<i>H</i>-benzimidazole and 2-(4-bromophenyl)-1-(4-nitrophenyl)-1<i>H</i>-benzimidazole |
| Authors of publication | González-Padilla, Jazmin E.; Rosales-Hernández, Martha C.; Padilla-Martínez, Itzia I.; García-Báez, Efren V.; Rojas-Lima, Susana; Salazar-Pereda, Veronica |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | 55 - 59 |
| a | 7.8689 ± 0.0004 Å |
| b | 10.0444 ± 0.0004 Å |
| c | 11.8867 ± 0.0005 Å |
| α | 68.534 ± 0.004° |
| β | 76.677 ± 0.004° |
| γ | 86.869 ± 0.004° |
| Cell volume | 850.35 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0497 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1165 |
| Weighted residual factors for all reflections included in the refinement | 0.1244 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019409.cif 2019409.hkl |
| 181864 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94. |
2019409.cif 2019409.hkl |
| 180862 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/94. |
2019409.cif 2019409.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019409.cif 2019409.hkl |
| 104775 | 2014-03-11 | cif/ hkl/ Adding structures of 2019408, 2019409 via cif-deposit CGI script. |
2019409.cif 2019409.hkl |
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.