Crystallography Open Database

Information card for entry 7226998

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Structure parameters

Formula	C10 H16 N6 O4
Calculated formula	C10 H16 N6 O4
SMILES	C(=O)(c1ccccc1)[O-].c1([nH+]c(nc(n1)N)N)N.O.O
Title of publication	A thermo-sensitive supramolecular hydrogel derived from an onium salt with the property of solution-gel-crystal transition
Authors of publication	Jia, Xin-Jian; Wang, Jinshu; Zhong, Di-Chang; Wu, Junshu; Zhao, Bingxin; den Engelsen, Daniel; Luo, xuzhong
Journal of publication	RSC Adv.
Year of publication	2016
a	21.477 ± 0.003 Å
b	10.2253 ± 0.0014 Å
c	12.3312 ± 0.0017 Å
α	90°
β	98.717 ± 0.003°
γ	90°
Cell volume	2676.8 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.0445
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	7226998.cif
187805	2016-11-04	cif/ Adding structures of 7226998 via cif-deposit CGI script.	7226998.cif