Crystallography Open Database

Information card for entry 4030936

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Structure parameters

Formula	C8 H32 N4 O14 P4
Calculated formula	C8 H32 N4 O14 P4
SMILES	C(CCC[NH3+])[NH3+].O.P1(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O1.C(CCC[NH3+])[NH3+].O
Title of publication	Structure of [NH~3~(CH~2~)~4~NH~3~]~2~P~4~O~12~ · 2H~2~O
Authors of publication	Soumhi, E. H.; Saadoune, I.; Driss, A.; Jouini, T.
Journal of publication	European Journal of Solid State and Inorganic Chemistry
Year of publication	1998
Journal volume	35
Journal issue	10-11
Pages of publication	629 - 637
a	7.6728 ± 0.0008 Å
b	18.962 ± 0.003 Å
c	7.9789 ± 0.0009 Å
α	90°
β	111.751 ± 0.009°
γ	90°
Cell volume	1078.2 ± 0.2 Å³
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030936.cif
182190	2016-04-18	cif/4/03/ (antanas@kurmis) Updating bibliography for entries 4030925-4030926, 4030934-4030941.	4030936.cif
178488	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/09.	4030936.cif
135138	2015-04-08	cif/ Adding structures of 4030936 via cif-deposit CGI script.	4030936.cif