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Information card for entry 2017726
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| Coordinates | 2017726.cif |
|---|---|
| Structure factors | 2017726.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | di(4-ethylamino-3-nitrobenzene)sulfone |
|---|---|
| Chemical name | bis(4-ethylamino-3-nitrophenyl) sulfone |
| Formula | C16 H18 N4 O6 S |
| Calculated formula | C16 H18 N4 O6 S |
| SMILES | S(=O)(=O)(c1cc(N(=O)=O)c(NCC)cc1)c1cc(N(=O)=O)c(NCC)cc1 |
| Title of publication | <i>N</i>,<i>N</i>'-Diethyl-4-nitrobenzene-1,3-diamine, 2,6-bis(ethylamino)-3-nitrobenzonitrile and bis(4-ethylamino-3-nitrophenyl) sulfone |
| Authors of publication | Payne, Thomas J.; Thurman, Chad R.; Yu, Hao; Sun, Qian; Mohanty, Dillip K.; Squattrito, Philip J.; Giolando, Mark-Robin; Brue, Christopher R.; Kirschbaum, Kristin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | o369 - o373 |
| a | 15.514 ± 0.005 Å |
| b | 8.573 ± 0.004 Å |
| c | 15.012 ± 0.005 Å |
| α | 90° |
| β | 115.647 ± 0.012° |
| γ | 90° |
| Cell volume | 1799.9 ± 1.2 Å3 |
| Cell temperature | 210 ± 1 K |
| Ambient diffraction temperature | 210 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.0951 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017726.cif 2017726.hkl |
| 180846 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/77. |
2017726.cif 2017726.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017726.cif 2017726.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017726.cif 2017726.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. | 2017726.cif 2017726.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017726.cif 2017726.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2017726.cif 2017726.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2017726.cif |
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Users of the data should acknowledge the original authors of the
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