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Information card for entry 2310006
Preview
| Coordinates | 2310006.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-carboxy-4-methylanilinium chloride monohydride |
|---|---|
| Formula | C8 H12 Cl N O3 |
| Calculated formula | C8 H12 Cl N O3 |
| SMILES | [Cl-].OC(=O)c1cc(ccc1[NH3+])C.O |
| Title of publication | Charge-density analysis and electrostatic properties of 2-carboxy-4-methylanilinium chloride monohydrate obtained using a multipolar and a spherical-charges model |
| Authors of publication | Dadda, Noureddine; Nassour, Ayoub; Guillot, Beno\?ît; Benali-Cherif, Nourredine; Jelsch, Christian |
| Journal of publication | Acta Crystallographica Section A |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | 452 - 463 |
| a | 10.0511 ± 0.0045 Å |
| b | 4.9629 ± 0.0017 Å |
| c | 19.5625 ± 0.0154 Å |
| α | 90° |
| β | 96.772 ± 0.024° |
| γ | 90° |
| Cell volume | 969 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0391 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.1396 |
| Weighted residual factors for all reflections included in the refinement | 0.1458 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.239 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201980 (current) | 2017-10-13 | cif/ Marking COD entries in range 2/3 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2310006.cif |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2310006.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2310006.cif |
| 71249 | 2013-01-18 | cif/ Adding structures of 2310006 via cif-deposit CGI script. |
2310006.cif |
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Users of the data should acknowledge the original authors of the
structural data.