Crystallography Open Database

Information card for entry 4000712

Preview

Coordinates	4000712.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	diammonium hypodiphosphate
Formula	H10 N2 O6 P2
Calculated formula	H10 N2 O6 P2
SMILES	[O-]P(P(O)([O-])=O)(O)=O.[NH4+].[NH4+]
Title of publication	Discovery of Ferroelectric Properties in Diammonium Hypodiphosphate (NH4)2H2P2O6(ADhP)
Authors of publication	Szklarz, Przemysław; Chański, Michał; Ślepokura, Katarzyna; Lis, Tadeusz
Journal of publication	Chemistry of Materials
Year of publication	2011
Journal volume	23
Journal issue	5
Pages of publication	1082
a	7.237 ± 0.003 Å
b	11.484 ± 0.004 Å
c	9.373 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	779 ± 0.5 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.0893
Goodness-of-fit parameter for all reflections included in the refinement	1.172
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
301811 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure.	4000712.cif
178377	2016-03-20	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4000712.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000712.cif
34909	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4000712 via cif-deposit CGI script.	4000712.cif