Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235845
Preview
| Coordinates | 2235845.cif |
|---|---|
| Structure factors | 2235845.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-(3-Bromophenyl)thiourea |
|---|---|
| Formula | C7 H7 Br N2 S |
| Calculated formula | C7 H7 Br N2 S |
| SMILES | Brc1cccc(NC(=S)N)c1 |
| Title of publication | 1-(3-Bromophenyl)thiourea |
| 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 | o2462 |
| a | 5.5308 ± 0.0008 Å |
| b | 8.5316 ± 0.0012 Å |
| c | 9.4249 ± 0.0014 Å |
| α | 103.5 ± 0.003° |
| β | 90.878 ± 0.003° |
| γ | 97.232 ± 0.004° |
| Cell volume | 428.54 ± 0.11 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0274 |
| Residual factor for significantly intense reflections | 0.024 |
| Weighted residual factors for significantly intense reflections | 0.0645 |
| Weighted residual factors for all reflections included in the refinement | 0.0667 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| 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. |
2235845.cif 2235845.hkl |
| 181280 | 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 2/23/58. |
2235845.cif 2235845.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. |
2235845.cif 2235845.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235845.cif 2235845.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. | 2235845.cif 2235845.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235845.cif 2235845.hkl |
| 65919 | 2012-09-06 | cif/ Adding structures of 2235845 via cif-deposit CGI script. |
2235845.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.