Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235973
Preview
| Coordinates | 2235973.cif |
|---|---|
| Structure factors | 2235973.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-(4-Bromophenyl)-<i>N</i>-(3-chloro-4-fluorophenyl)acetamide |
|---|---|
| Formula | C14 H10 Br Cl F N O |
| Calculated formula | C14 H10 Br Cl F N O |
| SMILES | Brc1ccc(cc1)CC(=O)Nc1ccc(F)c(Cl)c1 |
| Title of publication | 2-(4-Bromophenyl)-<i>N</i>-(3-chloro-4-fluorophenyl)acetamide |
| Authors of publication | Fun, Hoong-Kun; Quah, Ching Kheng; Nayak, Prakash S.; Narayana, B.; Sarojini, B. K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2558 |
| a | 4.912 ± 0.0005 Å |
| b | 6.3131 ± 0.0006 Å |
| c | 42.517 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1318.4 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 7 |
| 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 | 0.0599 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.1184 |
| Weighted residual factors for all reflections included in the refinement | 0.1201 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.149 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2235973.cif 2235973.hkl |
| 181281 | 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 2/23/59. |
2235973.cif 2235973.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. |
2235973.cif 2235973.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235973.cif 2235973.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. | 2235973.cif 2235973.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235973.cif 2235973.hkl |
| 66059 | 2012-09-06 | cif/ Adding structures of 2235973 via cif-deposit CGI script. |
2235973.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.