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Information card for entry 2227832
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| Coordinates | 2227832.cif |
|---|---|
| Structure factors | 2227832.hkl |
| Original IUCr paper | HTML |
| Common name | imidazolium mucate dihydrate |
|---|---|
| Chemical name | Bis(imidazolium) galactarate dihydrate |
| Formula | C12 H22 N4 O10 |
| Calculated formula | C12 H22 N4 O10 |
| SMILES | c1[nH]cc[nH+]1.O=C([C@@H]([C@H]([C@H]([C@@H](C(=O)[O-])O)O)O)O)[O-].O.c1[nH]cc[nH+]1.O |
| Title of publication | Bis(imidazolium) galactarate dihydrate |
| Authors of publication | Smith, Graham; Wermuth, Urs D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2399 |
| a | 6.9184 ± 0.0004 Å |
| b | 7.1336 ± 0.0004 Å |
| c | 9.3652 ± 0.0005 Å |
| α | 92 ± 0.005° |
| β | 100.559 ± 0.005° |
| γ | 109.835 ± 0.006° |
| Cell volume | 425.06 ± 0.05 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0356 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0804 |
| Weighted residual factors for all reflections included in the refinement | 0.082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181199 (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 2/22/78. |
2227832.cif 2227832.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. |
2227832.cif 2227832.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227832.cif 2227832.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. | 2227832.cif 2227832.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227832.cif 2227832.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227832.cif 2227832.hkl |
| 4869 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227832 via cif-deposit CGI script. |
2227832.cif |
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Users of the data should acknowledge the original authors of the
structural data.