Crystallography Open Database

Information card for entry 2104907

Preview

Coordinates	2104907.cif
Original IUCr paper	HTML

Structure parameters

Formula	H13 N3 O8 S2
Calculated formula	H13.0002 N3 O7.9998 S2
SMILES	[NH4+].[NH4+].[NH4+].S(=O)(=O)(O)[O-].S(=O)(=O)([O-])[O-]
Title of publication	Disorder of (NH~4~)~3~H(SO~4~)~2~ in the high-temperature phase I
Authors of publication	Sohn, Yoo Jung; Sparta, Karine M.; Meven, Martin; Heger, Gernot
Journal of publication	Acta Crystallographica Section B
Year of publication	2011
Journal volume	67
Journal issue	2
Pages of publication	116 - 121
a	5.907 ± 0.003 Å
b	5.907 ± 0.003 Å
c	22.57 ± 0.01 Å
α	90°
β	90°
γ	120°
Cell volume	682 ± 0.6 Å³
Cell temperature	413 ± 2 K
Ambient diffraction temperature	413 ± 2 K
Number of distinct elements	4
Space group number	166
Hermann-Mauguin space group symbol	R -3 m :H
Hall space group symbol	-R 3 2"
Residual factor for all reflections	0.2689
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	1.51
Diffraction radiation probe	neutron
Diffraction radiation wavelength	0.555 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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