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Information card for entry 2236888
Preview
| Coordinates | 2236888.cif |
|---|---|
| Structure factors | 2236888.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2,6-Dichlorophenyl 4-chlorobenzoate |
|---|---|
| Formula | C13 H7 Cl3 O2 |
| Calculated formula | C13 H7 Cl3 O2 |
| SMILES | Clc1cccc(Cl)c1OC(=O)c1ccc(Cl)cc1 |
| Title of publication | 2,6-Dichlorophenyl 4-chlorobenzoate |
| Authors of publication | Abdoh, M. M. M; Srinivasa Murthy, V.; Manjunath, B. C.; Shashikanth, S.; Lokanath, N. K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3449 |
| a | 7.1584 ± 0.001 Å |
| b | 8.1183 ± 0.0013 Å |
| c | 11.5338 ± 0.0016 Å |
| α | 95.352 ± 0.011° |
| β | 99.852 ± 0.01° |
| γ | 105.854 ± 0.01° |
| Cell volume | 628.3 ± 0.17 Å3 |
| Cell temperature | 103 K |
| Ambient diffraction temperature | 103 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 | 0.0755 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1407 |
| Weighted residual factors for all reflections included in the refinement | 0.1579 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236888.cif 2236888.hkl |
| 201979 | 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. |
2236888.cif 2236888.hkl |
| 181290 | 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 2/23/68. |
2236888.cif 2236888.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. |
2236888.cif 2236888.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236888.cif 2236888.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. | 2236888.cif 2236888.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236888.cif 2236888.hkl |
| 71151 | 2013-01-18 | cif/ Adding structures of 2236888 via cif-deposit CGI script. |
2236888.cif |
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Users of the data should acknowledge the original authors of the
structural data.