Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4508131
Preview
| Coordinates | 4508131.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H6 Cl3 N O |
|---|---|
| Calculated formula | C7 H6 Cl3 N O |
| SMILES | ClC(Cl)(Cl)C(=O)c1n(C)ccc1 |
| Title of publication | Intermolecular Interactions of Trichloromethyl Group in the Crystal State, the Case of 2-Trichloromethyl-3H-4-quinazoline Polymorphs and 1-Methyl-2-trichloroacetylpyrrole–Hirshfeld Surface Analysis of Chlorine Halogen Bonding |
| Authors of publication | Rybarczyk-Pirek, Agnieszka J.; Chęcińska, Lilianna; Małecka, Magdalena; Wojtulewski, Sławomir |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 3913 |
| a | 6.382 ± 0.0013 Å |
| b | 11.442 ± 0.002 Å |
| c | 12.786 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 933.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0186 |
| Residual factor for significantly intense reflections | 0.0186 |
| Weighted residual factors for significantly intense reflections | 0.0483 |
| Weighted residual factors for all reflections included in the refinement | 0.0483 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 0.6 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4508131.cif |
| 179617 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/81. |
4508131.cif |
| 88830 | 2013-10-09 | cif/ Adding structures of 4508129, 4508130, 4508131 via cif-deposit CGI script. |
4508131.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.