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Information card for entry 7052857
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| Coordinates | 7052857.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,2-bis(benzimidazolonium)ethane sulphate trihydrate |
|---|---|
| Chemical name | 1,2-bis(benzimidazolonium)ethane sulphate trihydrate |
| Formula | C34 H48 N8 O14 S2 |
| Calculated formula | C34 H48 N8 O14 S2 |
| Title of publication | Unusual solidification and phosphate binding to benzimidazole cations in the presence of water |
| Authors of publication | Clifford, Sarah E.; Runowski, Marcin; Parthasarathy, Nalini; Besnard, Céline; Melich, Xavier; Williams, Alan F. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2012 |
| Journal volume | 36 |
| Journal issue | 3 |
| Pages of publication | 823 |
| a | 6.9865 ± 0.0008 Å |
| b | 17.368 ± 0.001 Å |
| c | 15.847 ± 0.001 Å |
| α | 90° |
| β | 94.68 ± 0.03° |
| γ | 90° |
| Cell volume | 1916.5 ± 0.3 Å3 |
| Cell temperature | 220 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0388 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for all reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.053 |
| Weighted residual factors for all reflections included in the refinement | 0.0536 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.702 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7052857.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7052857.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052857.cif |
| 37720 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 7052856, 7052857, 7052858 via cif-deposit CGI script. |
7052857.cif |
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