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Information card for entry 2233196
Preview
| Coordinates | 2233196.cif |
|---|---|
| Structure factors | 2233196.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[1,1'-(1,3-phenylenedimethylene)di(1<i>H</i>-imidazol-3-ium)] β-octamolybdate |
|---|---|
| Formula | C28 H32 Mo8 N8 O26 |
| Calculated formula | C28 H32 Mo8 N8 O26 |
| SMILES | c1[nH]c[n+](c1)Cc1cccc(c1)Cn1cc[nH+]c1.[O]12[Mo]3(=O)O[Mo]45(O[Mo]6(O3)([O]4[Mo]3(=O)O[Mo]1(=O)(=O)(O[Mo]2(O3)(=O)(=O)O[Mo](O5)(=O)=O)O[Mo](O6)(=O)=O)(=O)=O)(=O)=O.c1cn(c[nH+]1)Cc1cccc(c1)Cn1cc[nH+]c1 |
| Title of publication | Bis[1,1'-(1,3-phenylenedimethylene)di(1<i>H</i>-imidazol-3-ium)] β-octamolybdate |
| Authors of publication | Wang, Xiao-Dan; Hou, Guang-Feng; Yu, Ying-Hui; Gao, Jin-Sheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | m50 |
| a | 12.163 ± 0.002 Å |
| b | 12.785 ± 0.003 Å |
| c | 14.937 ± 0.003 Å |
| α | 90° |
| β | 96.82 ± 0.03° |
| γ | 90° |
| Cell volume | 2306.3 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0328 |
| Residual factor for significantly intense reflections | 0.0258 |
| Weighted residual factors for significantly intense reflections | 0.0543 |
| Weighted residual factors for all reflections included in the refinement | 0.057 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| 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. |
2233196.cif 2233196.hkl |
| 181253 | 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 2/23/31. |
2233196.cif 2233196.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. |
2233196.cif 2233196.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233196.cif 2233196.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. | 2233196.cif 2233196.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233196.cif 2233196.hkl |
| 32255 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233196 via cif-deposit CGI script. |
2233196.cif |
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Users of the data should acknowledge the original authors of the
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