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Information card for entry 2232579
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| Coordinates | 2232579.cif |
|---|---|
| Structure factors | 2232579.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Phenylimidazolium hemi(benzene-1,4-dicarboxylate) trihydrate |
|---|---|
| Formula | C26 H34 N4 O10 |
| Calculated formula | C26 H34 N4 O10 |
| SMILES | c1c[nH]c(c2ccccc2)[nH+]1.[O-]C(=O)c1ccc(C(=O)[O-])cc1.O.O.O.c1c[nH]c(c2ccccc2)[nH+]1.O.O.O |
| Title of publication | 2-Phenylimidazolium hemi(benzene-1,4-dicarboxylate) trihydrate |
| Authors of publication | Li, Heng-Da |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3156 |
| a | 7.208 ± 0.001 Å |
| b | 9.164 ± 0.002 Å |
| c | 11.368 ± 0.002 Å |
| α | 78.506 ± 0.001° |
| β | 75.478 ± 0.005° |
| γ | 86.774 ± 0.005° |
| Cell volume | 712.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1067 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.0958 |
| Weighted residual factors for all reflections included in the refinement | 0.1198 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219800 (current) | 2019-10-28 | cif/2 Fixing Z values and formulae |
2232579.cif 2232579.hkl |
| 181247 | 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 2/23/25. |
2232579.cif 2232579.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. |
2232579.cif 2232579.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232579.cif 2232579.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. | 2232579.cif 2232579.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232579.cif 2232579.hkl |
| 31452 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232579 via cif-deposit CGI script. |
2232579.cif |
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Users of the data should acknowledge the original authors of the
structural data.