Crystallography Open Database

Information card for entry 2225444

Preview

Coordinates	2225444.cif
Original IUCr paper	HTML

Structure parameters

Common name	diammonium hydrogen phosphate
Chemical name	diammonium hydrogen phosphate
Formula	H9 N2 O4 P
Calculated formula	H9 N2 O4 P
SMILES	OP(=O)([O-])[O-].[NH4+].[NH4+]
Title of publication	A new crystal modification of diammonium hydrogen phosphate, (NH~4~)~2~(HPO~4~)
Authors of publication	Kunz, Peter C.; Wetzel, Corinna; Spingler, Bernhard
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	4
Pages of publication	i26 - i27
a	11.2868 ± 0.0003 Å
b	15.3466 ± 0.0004 Å
c	6.41894 ± 0.00019 Å
α	90°
β	90.795 ± 0.003°
γ	90°
Cell volume	1111.74 ± 0.05 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1554
Weighted residual factors for all reflections included in the refinement	0.1579
Goodness-of-fit parameter for all reflections included in the refinement	1.212
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176789 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2225444.cif
120072	2014-07-11	Adding DOIs to range 2 structures.	2225444.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2225444.cif
1144	2010-05-03	cif/2/ Adding CIFs from Acta-Cryst-E-2010_04/ deposition.	2225444.cif