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Information card for entry 2231698
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| Coordinates | 2231698.cif |
|---|---|
| Structure factors | 2231698.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-[(<i>E</i>)-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)iminomethyl]pyridinium bromide |
|---|---|
| Formula | C12 H14 Br N5 O2 |
| Calculated formula | C12 H14 Br N5 O2 |
| SMILES | O=C1N(C(N)=C(/N=C/c2[nH+]cccc2)C(=O)N1C)C.[Br-] |
| Title of publication | 2-[(<i>E</i>)-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)iminomethyl]pyridinium bromide |
| Authors of publication | Booysen, Irvin; Ismail, Muhammed; Gerber, Thomas; Hosten, Eric; Betz, Richard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2387 - o2388 |
| a | 8.952 ± 0.0002 Å |
| b | 4.963 ± 0.0001 Å |
| c | 30.9123 ± 0.0006 Å |
| α | 90° |
| β | 105.391 ± 0.001° |
| γ | 90° |
| Cell volume | 1324.14 ± 0.05 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0326 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0663 |
| Weighted residual factors for all reflections included in the refinement | 0.0676 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.161 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231698.cif 2231698.hkl |
| 181238 | 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 2/23/16. |
2231698.cif 2231698.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. |
2231698.cif 2231698.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2231698.cif 2231698.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231698.cif 2231698.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. | 2231698.cif 2231698.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231698.cif 2231698.hkl |
| 27833 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231698 via cif-deposit CGI script. |
2231698.cif |
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Users of the data should acknowledge the original authors of the
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