Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235343
Preview
| Coordinates | 2235343.cif |
|---|---|
| Structure factors | 2235343.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4-Chloroanilinium bromide |
|---|---|
| Formula | C6 H7 Br Cl N |
| Calculated formula | C6 H7 Br Cl N |
| SMILES | Clc1ccc([NH3+])cc1.[Br-] |
| Title of publication | 4-Chloroanilinium bromide |
| Authors of publication | Zhao, Min-Min |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2022 |
| a | 4.3989 ± 0.0002 Å |
| b | 6.2553 ± 0.0002 Å |
| c | 13.8907 ± 0.0008 Å |
| α | 91.4 ± 0.0008° |
| β | 93.58 ± 0.001° |
| γ | 101.967 ± 0.001° |
| Cell volume | 372.91 ± 0.03 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0451 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1013 |
| Weighted residual factors for all reflections included in the refinement | 0.1026 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235343.cif 2235343.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235343.cif 2235343.hkl |
| 181275 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/53. |
2235343.cif 2235343.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235343.cif 2235343.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235343.cif 2235343.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. | 2235343.cif 2235343.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235343.cif 2235343.hkl |
| 63781 | 2012-08-10 | cif/ Adding structures of 2235343 via cif-deposit CGI script. |
2235343.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.