Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2234943
Preview
| Coordinates | 2234943.cif |
|---|---|
| Structure factors | 2234943.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>N</i>-(2,4-Dioxo-3-azatricyclo[7.3.1.0^5,13^]trideca-1(13),5,7,9,11- pentaen-3-yl)thiourea |
|---|---|
| Formula | C13 H9 N3 O2 S |
| Calculated formula | C13 H9 N3 O2 S |
| SMILES | S=C(NN1C(=O)c2cccc3cccc(c23)C1=O)N |
| Title of publication | <i>N</i>-[2,4-Dioxo-3-azatricyclo[7.3.1.0^5,13^]trideca-1(13),5,7,9,11-pentaen-3-yl]thiourea |
| Authors of publication | Al-Salahi, Rashad; Al-Omar, Mohamed; Marzouk, Mohamed; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1811 |
| a | 4.5861 ± 0.0002 Å |
| b | 11.0475 ± 0.0004 Å |
| c | 22.5594 ± 0.0009 Å |
| α | 89.196 ± 0.003° |
| β | 88.073 ± 0.003° |
| γ | 81.128 ± 0.003° |
| Cell volume | 1128.61 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0704 |
| Residual factor for significantly intense reflections | 0.0647 |
| Weighted residual factors for significantly intense reflections | 0.1892 |
| Weighted residual factors for all reflections included in the refinement | 0.1957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2234943.cif 2234943.hkl |
| 181271 | 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 2/23/49. |
2234943.cif 2234943.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. |
2234943.cif 2234943.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234943.cif 2234943.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. | 2234943.cif 2234943.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234943.cif 2234943.hkl |
| 61560 | 2012-07-05 | cif/ Adding structures of 2234943 via cif-deposit CGI script. |
2234943.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.