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Information card for entry 2234540
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| Coordinates | 2234540.cif |
|---|---|
| Structure factors | 2234540.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(2-aminopyridinium) 2,5-dicarboxybenzene-1,4-dicarboxylate |
|---|---|
| Formula | C20 H18 N4 O8 |
| Calculated formula | C20 H18 N4 O8 |
| SMILES | c1([nH+]cccc1)N.c1c(C(=O)[O-])c(C(=O)O)cc(C(=O)[O-])c1C(=O)O.c1(cccc[nH+]1)N |
| Title of publication | Bis(2-aminopyridinium) 2,5-dicarboxybenzene-1,4-dicarboxylate |
| Authors of publication | Rodrigues, V. H.; Hakimi, Mohammad; Motieiyan, Elham |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1524 |
| a | 4.0165 ± 0.0001 Å |
| b | 10.8098 ± 0.0004 Å |
| c | 21.4036 ± 0.0007 Å |
| α | 90° |
| β | 99.535 ± 0.002° |
| γ | 90° |
| Cell volume | 916.45 ± 0.05 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0556 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0918 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181267 (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 2/23/45. |
2234540.cif 2234540.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. |
2234540.cif 2234540.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2234540.cif 2234540.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234540.cif 2234540.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. | 2234540.cif 2234540.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234540.cif 2234540.hkl |
| 60003 | 2012-06-14 | cif/ Adding structures of 2234540 via cif-deposit CGI script. |
2234540.cif |
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Users of the data should acknowledge the original authors of the
structural data.