Crystallography Open Database

Information card for entry 2105485

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Structure parameters

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	Proton ordering in (NH~4~)~3~H(SO~4~)~2~ at low-temperature phase transitions
Authors of publication	Sohn, Yoo Jung; Sparta, Karine M.; Prinz, Sebastian; Meven, Martin; Roth, Georg; Heger, Gernot
Journal of publication	Acta Crystallographica Section B
Year of publication	2013
Journal volume	69
Journal issue	4
Pages of publication	336 - 343
a	8.282 ± 0.004 Å
b	10.095 ± 0.005 Å
c	11.613 ± 0.006 Å
α	90.44 ± 0.05°
β	110.07 ± 0.06°
γ	100.64 ± 0.05°
Cell volume	893.6 ± 0.9 Å³
Cell temperature	126 K
Ambient diffraction temperature	126 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	0.0764
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	0.942
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
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2105485.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105485.cif
88212	2013-09-04	cif/ Adding structures of 2105485, 2105486, 2105487, 2105488 via cif-deposit CGI script.	2105485.cif