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Information card for entry 2235518
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| Coordinates | 2235518.cif |
|---|---|
| Structure factors | 2235518.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-4-[4-(Diethylamino)benzylideneammonio]benzenesulfonate |
|---|---|
| Formula | C17 H20 N2 O3 S |
| Calculated formula | C17 H20 N2 O3 S |
| SMILES | S(=O)(=O)([O-])c1ccc(/[NH+]=C/c2ccc(N(CC)CC)cc2)cc1 |
| Title of publication | (<i>E</i>)-4-[4-(Diethylamino)benzylideneammonio]benzenesulfonate |
| Authors of publication | Ruanwas, Pumsak; Chantrapromma, Suchada; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2155 - o2156 |
| a | 8.1227 ± 0.0001 Å |
| b | 8.8745 ± 0.0001 Å |
| c | 12.407 ± 0.0002 Å |
| α | 69.386 ± 0.001° |
| β | 72.442 ± 0.001° |
| γ | 75.509 ± 0.001° |
| Cell volume | 787.634 ± 0.019 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0396 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.0968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
2235518.cif 2235518.hkl |
| 181277 | 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 2/23/55. |
2235518.cif 2235518.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. |
2235518.cif 2235518.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2235518.cif 2235518.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235518.cif 2235518.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. | 2235518.cif 2235518.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235518.cif 2235518.hkl |
| 63987 | 2012-08-10 | cif/ Adding structures of 2235518 via cif-deposit CGI script. |
2235518.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.