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Information card for entry 2238221
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| Coordinates | 2238221.cif |
|---|---|
| Structure factors | 2238221.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | m-Xylylene dichloride |
|---|---|
| Chemical name | 1,3-Bis(chloromethyl)benzene |
| Formula | C8 H8 Cl2 |
| Calculated formula | C8 H8 Cl2 |
| SMILES | ClCc1cccc(c1)CCl |
| Title of publication | 1,3-Bis(chloromethyl)benzene |
| Authors of publication | Sanders, Marisa B.; Leon, David; Ndichie, Eddy I.; Chan, Benny C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1150 |
| a | 8.5174 ± 0.0005 Å |
| b | 12.3094 ± 0.0007 Å |
| c | 15.2597 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1599.89 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0265 |
| Residual factor for significantly intense reflections | 0.0232 |
| Weighted residual factors for significantly intense reflections | 0.0623 |
| Weighted residual factors for all reflections included in the refinement | 0.0644 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
2238221.cif 2238221.hkl |
| 181304 | 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 2/23/82. |
2238221.cif 2238221.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. |
2238221.cif 2238221.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238221.cif 2238221.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238221.cif 2238221.hkl |
| 87474 | 2013-08-27 | cif/ Adding structures of 2238221 via cif-deposit CGI script. |
2238221.cif |
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Users of the data should acknowledge the original authors of the
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