Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2228481
Preview
| Coordinates | 2228481.cif |
|---|---|
| Structure factors | 2228481.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,1'-(<i>p</i>-Phenylenedimethylidene)diimidazol-3-ium bis{2-[(2-carboxyphenyl)disulfanyl]benzoate} dihydrate |
|---|---|
| Formula | C42 H38 N4 O10 S4 |
| Calculated formula | C42 H38 N4 O10 S4 |
| SMILES | c1(c(SSc2c(cccc2)C(=O)O)cccc1)C(=O)[O-].[nH]1c[n+](cc1)Cc1ccc(C[n+]2c[nH]cc2)cc1.O.c1(c(cccc1)SSc1c(cccc1)C(=O)O)C(=O)[O-].O |
| Title of publication | 1,1'-(<i>p</i>-Phenylenedimethylidene)diimidazol-3-ium bis{2-[(2-carboxyphenyl)disulfanyl]benzoate} dihydrate |
| Authors of publication | Liu, Zhengming; Liu, Qiang; Yuan, Limin; Liu, Wenlong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3230 |
| a | 4.6776 ± 0.0011 Å |
| b | 12.201 ± 0.003 Å |
| c | 18.85 ± 0.004 Å |
| α | 107.985 ± 0.003° |
| β | 90.686 ± 0.003° |
| γ | 100.634 ± 0.003° |
| Cell volume | 1002.9 ± 0.4 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 | 0.0634 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1151 |
| Weighted residual factors for all reflections included in the refinement | 0.1339 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181205 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/84. |
2228481.cif 2228481.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228481.cif 2228481.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228481.cif 2228481.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. | 2228481.cif 2228481.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228481.cif 2228481.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228481.cif 2228481.hkl |
| 5791 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228472, 2228473, 2228474, 2228475, 2228476, 2228477, 2228478, 2228479, 2228480, 2228481 via cif-deposit CGI script. |
2228481.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.