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Information card for entry 2231059
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| Coordinates | 2231059.cif |
|---|---|
| Structure factors | 2231059.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1,1-Dibenzyl-3-(4-fluorobenzoyl)thiourea |
|---|---|
| Formula | C22 H19 F N2 O S |
| Calculated formula | C22 H19 F N2 O S |
| SMILES | Fc1ccc(cc1)C(=O)NC(=S)N(Cc1ccccc1)Cc1ccccc1 |
| Title of publication | 1,1-Dibenzyl-3-(4-fluorobenzoyl)thiourea |
| Authors of publication | Nasir, Mohd Faizal Md; Hassan, Ibrahim N.; Wan Daud, Wan Ramli; Yamin, Bohari M.; Kassim, Mohammad B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1987 |
| a | 10.683 ± 0.003 Å |
| b | 7.026 ± 0.002 Å |
| c | 26.435 ± 0.007 Å |
| α | 90° |
| β | 101.1 ± 0.006° |
| γ | 90° |
| Cell volume | 1947.1 ± 0.9 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0809 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1285 |
| Weighted residual factors for all reflections included in the refinement | 0.1376 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.146 |
| 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. |
2231059.cif 2231059.hkl |
| 181232 | 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 2/23/10. |
2231059.cif 2231059.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. |
2231059.cif 2231059.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231059.cif 2231059.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. | 2231059.cif 2231059.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231059.cif 2231059.hkl |
| 26951 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231059 via cif-deposit CGI script. |
2231059.cif |
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Users of the data should acknowledge the original authors of the
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