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Information card for entry 4313262
Preview
| Coordinates | 4313262.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | triammonium hydrogen disulphate |
|---|---|
| Formula | H13 N3 O8 S2 |
| Calculated formula | H13 N3 O8 S2 |
| SMILES | S(=O)(=O)(O)[O-].S(=O)(=O)([O-])[O-].[NH4+].[NH4+].[NH4+] |
| Title of publication | H-Bonding Dependent Structures of (NH4+)3H+(SO42-)2. Mechanisms of Phase Transitions |
| Authors of publication | Paulina M. Dominiak; Joanna Herold; Waclaw Kolodziejski; Krzysztof Woźniak |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 1590 - 1598 |
| a | 8.267 ± 0.0017 Å |
| b | 10.081 ± 0.002 Å |
| c | 11.585 ± 0.002 Å |
| α | 90.46 ± 0.03° |
| β | 110.04 ± 0.03° |
| γ | 100.62 ± 0.03° |
| Cell volume | 888.8 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0512 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.1196 |
| Weighted residual factors for all reflections included in the refinement | 0.1269 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.155 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4313262.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4313262.cif |
| 179188 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/32. |
4313262.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4313262.cif |
| 52461 | 2012-04-11 | hkl/4 Moving Fobs files to their proper places and adding a few not uploaded by the ADS. |
4313262.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4313262.cif |
| 6331 | 2011-01-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4313262 via cif-deposit CGI script. |
4313262.cif |
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Users of the data should acknowledge the original authors of the
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