Crystallography Open Database

Information card for entry 4313263

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Coordinates	4313263.cif
Original paper (by DOI)	HTML

Structure parameters

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 F_obs	No

Version history

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