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Information card for entry 2236551
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| Coordinates | 2236551.cif |
|---|---|
| Structure factors | 2236551.hkl |
| Original IUCr paper | HTML |
| Common name | (2,6-DMPH)2.IBr2.Br |
|---|---|
| Chemical name | Bis(2,6-dimethylpyridinium) dibromoiodate bromide |
| Formula | C14 H20 Br3 I N2 |
| Calculated formula | C14 H20 Br3 I N2 |
| SMILES | c1(cccc([nH+]1)C)C.[I-](Br)Br.[Br-].c1(cccc(C)[nH+]1)C |
| Title of publication | Bis(2,6-dimethylpyridinium) dibromoiodate bromide |
| Authors of publication | Al-Far, Rawhi; Ali, Basem F.; Haddad, Salim F. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2743 |
| a | 13.8627 ± 0.0016 Å |
| b | 11.3622 ± 0.0009 Å |
| c | 13.8957 ± 0.0015 Å |
| α | 90° |
| β | 108.885 ± 0.013° |
| γ | 90° |
| Cell volume | 2070.9 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0656 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.1041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181287 (current) | 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 2/23/65. |
2236551.cif 2236551.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. |
2236551.cif 2236551.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236551.cif 2236551.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. | 2236551.cif 2236551.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236551.cif 2236551.hkl |
| 70129 | 2012-12-21 | cif/ Adding structures of 2236551 via cif-deposit CGI script. |
2236551.cif |
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Users of the data should acknowledge the original authors of the
structural data.