Crystallography Open Database

Information card for entry 7223927

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Structure parameters

Formula	C8 H30 N4 O13 P4
Calculated formula	C8 H30 N4 O13 P4
SMILES	C([NH3+])(P(=O)(O)[O-])(P(=O)(O)[O-])C.C1[NH2+]CC[NH2+]C1.O.C(C)([NH3+])(P(=O)(O)[O-])P(=O)([O-])O
Title of publication	Hydrous salts of 1-aminoethylidenediphosphonic acid and piperazidine: temperature induced reversible structural transformation in humid environment
Authors of publication	Yuan, Liangjie; Tian, Di; Chen, Shuo-ping; Li, Lang
Journal of publication	RSC Adv.
Year of publication	2016
a	22.6149 ± 0.0019 Å
b	6.6814 ± 0.0006 Å
c	13.5696 ± 0.0012 Å
α	90°
β	100.598 ± 0.001°
γ	90°
Cell volume	2015.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.028
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0745
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7223927.cif
174566	2016-01-19	cif/ Adding structures of 7223927, 7223928 via cif-deposit CGI script.	7223927.cif