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Information card for entry 2225543
Preview
| Coordinates | 2225543.cif |
|---|---|
| Structure factors | 2225543.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2'-{1,1'-[2,2'-Oxalylbis(hydrazin-2-yl-1-ylidene)]diethylidyne}dipyridinium bis(perchlorate) dihydrate |
|---|---|
| Formula | C16 H22 Cl2 N6 O12 |
| Calculated formula | C16 H22 Cl2 N6 O12 |
| SMILES | c1[nH+]c(ccc1)C(=N\NC(=O)C(=O)N/N=C(/c1cccc[nH+]1)C)\C.[O-]Cl(=O)(=O)=O.O.[O-]Cl(=O)(=O)=O.O |
| Title of publication | 2,2'-{1,1'-[2,2'-Oxalylbis(hydrazin-2-yl-1-ylidene)]diethylidyne}dipyridinium bis(perchlorate) dihydrate |
| Authors of publication | Kaluderović, Goran N.; Mohamad Eshkourfu, Rabia O.; Gómez-Ruiz, Santiago; Mitić, Dragana; Andelković, Katarina K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | o904 - o905 |
| a | 7.0166 ± 0.0003 Å |
| b | 15.6855 ± 0.0005 Å |
| c | 10.1152 ± 0.0004 Å |
| α | 90° |
| β | 90.24 ± 0.003° |
| γ | 90° |
| Cell volume | 1113.26 ± 0.07 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 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 | 0.0594 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1018 |
| Weighted residual factors for all reflections included in the refinement | 0.1054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181176 (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 2/22/55. |
2225543.cif 2225543.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. |
2225543.cif 2225543.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225543.cif 2225543.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. | 2225543.cif 2225543.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225543.cif 2225543.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2225543.cif 2225543.hkl |
| 1144 | 2010-05-03 | cif/2/ Adding CIFs from Acta-Cryst-E-2010_04/ deposition. |
2225543.cif |
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Users of the data should acknowledge the original authors of the
structural data.