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Information card for entry 2232420
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| Coordinates | 2232420.cif |
|---|---|
| Structure factors | 2232420.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,1'-(Ethane-1,2-diyl)bis(3-phenylthiourea) |
|---|---|
| Formula | C16 H18 N4 S2 |
| Calculated formula | C16 H18 N4 S2 |
| SMILES | S=C(Nc1ccccc1)NCCNC(=S)Nc1ccccc1 |
| Title of publication | 1,1'-(Ethane-1,2-diyl)bis(3-phenylthiourea) |
| Authors of publication | Pansuriya, Pramod B.; Friedrich, Holger B.; Maguire, Glenn E. M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2819 |
| a | 10.5823 ± 0.0004 Å |
| b | 9.1053 ± 0.0003 Å |
| c | 16.4163 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1581.79 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0712 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.1207 |
| Weighted residual factors for all reflections included in the refinement | 0.1346 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181246 (current) | 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 2/23/24. |
2232420.cif 2232420.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. |
2232420.cif 2232420.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232420.cif 2232420.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. | 2232420.cif 2232420.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232420.cif 2232420.hkl |
| 31078 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232420 via cif-deposit CGI script. |
2232420.cif |
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Users of the data should acknowledge the original authors of the
structural data.