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Information card for entry 7205999
Preview
| Coordinates | 7205999.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | anilinium sulphate |
|---|---|
| Formula | C12 H16 N2 O4 S |
| Calculated formula | C12 H16 N2 O4 S |
| SMILES | S(=O)(=O)([O-])[O-].[NH3+]c1ccccc1.[NH3+]c1ccccc1 |
| Title of publication | Semi-organic salts of aniline with inorganic acids: prospective materials for the second harmonic generation |
| Authors of publication | Matulková, Irena; Cihelka, Jaroslav; Fejfarová, Karla; Dušek, Michal; Pojarová, Michaela; Vaněk, Přemysl; Kroupa, Jan; Šála, Michal; Krupková, Radmila; Němec, Ivan |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 12 |
| Pages of publication | 4131 |
| a | 29.2672 ± 0.0013 Å |
| b | 6.2707 ± 0.0002 Å |
| c | 7.4449 ± 0.0002 Å |
| α | 90° |
| β | 95.612 ± 0.004° |
| γ | 90° |
| Cell volume | 1359.78 ± 0.08 Å3 |
| Cell temperature | 290 K |
| Ambient diffraction temperature | 290 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0515 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1187 |
| Weighted residual factors for all reflections included in the refinement | 0.1223 |
| Goodness-of-fit parameter for significantly intense reflections | 1.72 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.68 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7205999.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7205999.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7205999.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205999.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205999.cif |
| 21307 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7205999, 7206000, 7206001 via cif-deposit CGI script. |
7205999.cif |
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Users of the data should acknowledge the original authors of the
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