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Information card for entry 2231487
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| Coordinates | 2231487.cif |
|---|---|
| Structure factors | 2231487.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-Amino-2-chlorobenzoic acid |
|---|---|
| Formula | C7 H6 Cl N O2 |
| Calculated formula | C7 H6 Cl N O2 |
| SMILES | Clc1cc(N)ccc1C(=O)O |
| Title of publication | 4-Amino-2-chlorobenzoic acid |
| Authors of publication | Khan, Muneeb Hayat; Khan, Islam Ullah; Akkurt, Mehmet |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2247 |
| a | 3.9595 ± 0.0002 Å |
| b | 22.6656 ± 0.0011 Å |
| c | 8.0285 ± 0.0004 Å |
| α | 90° |
| β | 104.257 ± 0.002° |
| γ | 90° |
| Cell volume | 698.32 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0299 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0755 |
| Weighted residual factors for all reflections included in the refinement | 0.0766 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| 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. |
2231487.cif 2231487.hkl |
| 181236 | 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 2/23/14. |
2231487.cif 2231487.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. |
2231487.cif 2231487.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231487.cif 2231487.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. | 2231487.cif 2231487.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231487.cif 2231487.hkl |
| 27616 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231487 via cif-deposit CGI script. |
2231487.cif |
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Users of the data should acknowledge the original authors of the
structural data.