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Information card for entry 2235318
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| Coordinates | 2235318.cif |
|---|---|
| Structure factors | 2235318.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(2-methyl-1<i>H</i>-imidazol-3-ium) naphthalene-1,5-disulfonate dihydrate |
|---|---|
| Formula | C18 H24 N4 O8 S2 |
| Calculated formula | C18 H24 N4 O8 S2 |
| SMILES | Cc1[nH]cc[nH+]1.c1cc(c2c(c(ccc2)S(=O)(=O)[O-])c1)S(=O)(=O)[O-].O.Cc1[nH]cc[nH+]1.O |
| Title of publication | Bis(2-methyl-1<i>H</i>-imidazol-3-ium) naphthalene-1,5-disulfonate dihydrate |
| Authors of publication | Wang, Yu-feng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1619 |
| a | 7.1301 ± 0.0014 Å |
| b | 8.1773 ± 0.0016 Å |
| c | 9.97 ± 0.002 Å |
| α | 75.58 ± 0.03° |
| β | 75.1 ± 0.03° |
| γ | 80.34 ± 0.03° |
| Cell volume | 540.7 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0985 |
| Residual factor for significantly intense reflections | 0.0548 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.1074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.944 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235318.cif 2235318.hkl |
| 181275 | 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 2/23/53. |
2235318.cif 2235318.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. |
2235318.cif 2235318.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235318.cif 2235318.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. | 2235318.cif 2235318.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235318.cif 2235318.hkl |
| 62004 | 2012-07-05 | cif/ Adding structures of 2235318 via cif-deposit CGI script. |
2235318.cif |
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Users of the data should acknowledge the original authors of the
structural data.