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Information card for entry 2231506
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| Coordinates | 2231506.cif |
|---|---|
| Structure factors | 2231506.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-Amino-6-methylpyridinium 2-carboxybenzoate |
|---|---|
| Formula | C14 H14 N2 O4 |
| Calculated formula | C14 H14 N2 O4 |
| SMILES | OC(=O)c1ccccc1C(=O)[O-].[nH+]1c(N)cccc1C |
| Title of publication | 2-Amino-6-methylpyridinium 2-carboxybenzoate |
| Authors of publication | Hemamalini, Madhukar; Razak, Ibrahim Abdul; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2402 |
| a | 7.473 ± 0.002 Å |
| b | 8.386 ± 0.003 Å |
| c | 11.818 ± 0.004 Å |
| α | 97.401 ± 0.006° |
| β | 102.94 ± 0.007° |
| γ | 109.616 ± 0.006° |
| Cell volume | 662.9 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0922 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.1593 |
| Weighted residual factors for all reflections included in the refinement | 0.1904 |
| 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 |
|---|---|---|---|
| 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. |
2231506.cif 2231506.hkl |
| 181237 | 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 2/23/15. |
2231506.cif 2231506.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. |
2231506.cif 2231506.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231506.cif 2231506.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. | 2231506.cif 2231506.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231506.cif 2231506.hkl |
| 27635 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231506 via cif-deposit CGI script. |
2231506.cif |
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Users of the data should acknowledge the original authors of the
structural data.