Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4313263
Preview
Coordinates | 4313263.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | triammonium hydrogen disulphate |
---|---|
Formula | H13 N3 O8 S2 |
Calculated formula | H13 N3 O8 S2 |
SMILES | [NH4+].[NH4+].[NH4+].S(=O)(=O)(O)[O-].S(=O)(=O)([O-])[O-] |
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 | 15.39 ± 0.003 Å |
b | 5.848 ± 0.0012 Å |
c | 10.14 ± 0.002 Å |
α | 90° |
β | 101.81 ± 0.03° |
γ | 90° |
Cell volume | 893.3 ± 0.3 Å3 |
Cell temperature | 297 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0434 |
Residual factor for significantly intense reflections | 0.0369 |
Weighted residual factors for significantly intense reflections | 0.09 |
Weighted residual factors for all reflections included in the refinement | 0.0957 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179188 (current) | 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. |
4313263.cif |
120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4313263.cif |
34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4313263.cif |
6332 | 2011-01-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4313263 via cif-deposit CGI script. |
4313263.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.