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Information card for entry 1513577
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| Coordinates | 1513577.cif |
|---|---|
| Structure factors | 1513577.hkl |
| Original paper (by DOI) | HTML |
| Common name | 3,4-dichlorophenol |
|---|---|
| Formula | C6 H4 Cl2 O |
| Calculated formula | C6 H4 Cl2 O |
| SMILES | c1(cc(c(cc1)Cl)Cl)O |
| Title of publication | Halogen bonds in some dihalogenated phenols: applications to crystal engineering |
| Authors of publication | Mukherjee, Arijit; Desiraju, Gautam R. |
| Journal of publication | IUCrJ |
| Year of publication | 2014 |
| Journal volume | 1 |
| Journal issue | 1 |
| Pages of publication | 49 - 60 |
| a | 26.127 ± 0.009 Å |
| b | 26.127 ± 0.009 Å |
| c | 3.7926 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2588.9 ± 1.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.0544 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.0896 |
| Weighted residual factors for all reflections included in the refinement | 0.0956 |
| 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 |
|---|---|---|---|
| 181861 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1513577.cif 1513577.hkl |
| 180706 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513577.cif 1513577.hkl |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513577.cif 1513577.hkl |
| 105075 | 2014-03-11 | cif/ hkl/ Adding structures of 1513577, 1513578, 1513579, 1513580, 1513581, 1513582, 1513583, 1513584, 1513585, 1513586, 1513587, 1513588, 1513589, 1513590, 1513591, 1513592, 1513593 via cif-deposit CGI script. |
1513577.cif 1513577.hkl |
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Users of the data should acknowledge the original authors of the
structural data.