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Information card for entry 2232332
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| Coordinates | 2232332.cif |
|---|---|
| Structure factors | 2232332.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-Benzylsulfanyl-4-pentyl-6-(phenylsulfanyl)pyrimidine-5-carbonitrile |
|---|---|
| Formula | C23 H23 N3 S2 |
| Calculated formula | C23 H23 N3 S2 |
| SMILES | S(c1nc(c(c(Sc2ccccc2)n1)C#N)CCCCC)Cc1ccccc1 |
| Title of publication | 2-Benzylsulfanyl-4-pentyl-6-(phenylsulfanyl)pyrimidine-5-carbonitrile |
| Authors of publication | El-Emam, Ali A.; Al-Deeb, Omar A.; Al-Turkistani, Abdulghafoor A.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o3126 |
| a | 9.0093 ± 0.0001 Å |
| b | 8.2137 ± 0.0001 Å |
| c | 28.6398 ± 0.0003 Å |
| α | 90° |
| β | 98.427 ± 0.001° |
| γ | 90° |
| Cell volume | 2096.45 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0315 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0816 |
| Weighted residual factors for all reflections included in the refinement | 0.0836 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| 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. |
2232332.cif 2232332.hkl |
| 181245 | 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 2/23/23. |
2232332.cif 2232332.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. |
2232332.cif 2232332.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232332.cif 2232332.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. | 2232332.cif 2232332.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232332.cif 2232332.hkl |
| 30987 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232332 via cif-deposit CGI script. |
2232332.cif |
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Users of the data should acknowledge the original authors of the
structural data.