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Information card for entry 2017597
Preview
| Coordinates | 2017597.cif |
|---|---|
| Structure factors | 2017597.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-chloropyridin-2-amine‒(2<i>E</i>)-but-2-enedioate (2/1) |
|---|---|
| Formula | C14 H14 Cl2 N4 O4 |
| Calculated formula | C14 H14 Cl2 N4 O4 |
| SMILES | Nc1ccc(cn1)Cl.Nc1ccc(cn1)Cl.OC(=O)/C=C/C(=O)O |
| Title of publication | Hydrogen-bonded networks in 5-chloropyridin-2-amine‒fumaric acid (2/1) and 2-aminopyridinium <small>DL</small>-malate |
| Authors of publication | Perpétuo, Genivaldo Julio; Janczak, Jan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | o225 - o228 |
| a | 13.806 ± 0.003 Å |
| b | 5.066 ± 0.001 Å |
| c | 11.705 ± 0.002 Å |
| α | 90° |
| β | 102.87 ± 0.03° |
| γ | 90° |
| Cell volume | 798.1 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.051 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1061 |
| Weighted residual factors for all reflections included in the refinement | 0.1166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180844 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/75. |
2017597.cif 2017597.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017597.cif 2017597.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017597.cif 2017597.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. | 2017597.cif 2017597.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017597.cif 2017597.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2017597.cif 2017597.hkl |
| 1146 | 2010-05-03 | cif/2/ Adding CIFs from the recent Acta Cryst. B, C and J. Appl. Cryst. deposition. |
2017597.cif |
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