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Information card for entry 2240815
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| Coordinates | 2240815.cif |
|---|---|
| Structure factors | 2240815.hkl |
| Original IUCr paper | HTML |
| Common name | 3,4-Dichloroanilinium hydrogen phthalate |
|---|---|
| Chemical name | 3,4-Dichloroanilinium 2-carboxybenzoate |
| Formula | C14 H11 Cl2 N O4 |
| Calculated formula | C14 H11 Cl2 N O4 |
| SMILES | O=C(O)c1c(cccc1)C(=O)[O-].Clc1cc([NH3+])ccc1Cl |
| Title of publication | Crystal structure of 3,4-dichloroanilinium hydrogen phthalate |
| Authors of publication | Shahid, Muhammad; Tahir, Muhammad Nawaz; Salim, Muhammad; Munawar, Munawar Ali |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | o446 |
| a | 29.694 ± 0.005 Å |
| b | 7.7536 ± 0.0013 Å |
| c | 13.125 ± 0.002 Å |
| α | 90° |
| β | 98.673 ± 0.012° |
| γ | 90° |
| Cell volume | 2987.3 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1075 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1039 |
| Weighted residual factors for all reflections included in the refinement | 0.1333 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240815.cif 2240815.hkl |
| 138446 | 2015-06-06 | cif/ hkl/ Adding structures of 2240815 via cif-deposit CGI script. |
2240815.cif 2240815.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.