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Information card for entry 2018053
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| Coordinates | 2018053.cif |
|---|---|
| Structure factors | 2018053.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Benzyladeninium p-toluene sulfonate |
|---|---|
| Chemical name | 6-benzylamino-7<i>H</i>-purin-3-ium <i>p</i>-toluenesulfonate |
| Formula | C19 H19 N5 O3 S |
| Calculated formula | C19 H19 N5 O3 S |
| SMILES | n1c[nH]c2nc[nH+]c2c1NCc1ccccc1.S(=O)(=O)([O-])c1ccc(cc1)C |
| Title of publication | Supramolecular patterns in benzyladeninium <i>p</i>-toluenesulfonate |
| Authors of publication | Tamilselvi, Duraisamy; Muthiah, P. Thomas |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o192 - o194 |
| a | 9.5741 ± 0.001 Å |
| b | 9.9089 ± 0.0011 Å |
| c | 11.3324 ± 0.0012 Å |
| α | 99.957 ± 0.006° |
| β | 90.886 ± 0.007° |
| γ | 116.562 ± 0.006° |
| Cell volume | 941.87 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.1199 |
| Residual factor for significantly intense reflections | 0.0584 |
| Weighted residual factors for significantly intense reflections | 0.1702 |
| Weighted residual factors for all reflections included in the refinement | 0.2104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.97 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
2018053.cif 2018053.hkl |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018053.cif 2018053.hkl |
| 180849 | 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 2/01/80. |
2018053.cif 2018053.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. |
2018053.cif 2018053.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018053.cif 2018053.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. | 2018053.cif 2018053.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018053.cif 2018053.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2018053.cif 2018053.hkl |
| 19958 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2018053 via cif-deposit CGI script. |
2018053.cif |
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Users of the data should acknowledge the original authors of the
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