Crystallography Open Database

Information card for entry 7228315

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Structure parameters

Formula	C20 H24 N8 O9 S
Calculated formula	C20 H24 N8 O9 S
SMILES	c1(c(cc(cc1)/C=N/n1cn[nH+]c1)O)OC.[O-]S(=O)(=O)[O-].O.c1(c(cc(cc1)/C=N/n1cn[nH+]c1)O)OC
Title of publication	Selective separation of aqueous sulfate anions via crystallization of sulfate-water clusters
Authors of publication	Luo, Yang-Hui; Wang, Jin-Wen; Li, Yao-Jia; Chen, Chen; An, Pei-Jing; Wang, Senlin; You, Chao-Qun; Sun, Baiwang
Journal of publication	CrystEngComm
Year of publication	2017
a	7.0119 ± 0.0014 Å
b	20.686 ± 0.004 Å
c	16.829 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2441 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1396
Residual factor for significantly intense reflections	0.0891
Weighted residual factors for significantly intense reflections	0.2198
Weighted residual factors for all reflections included in the refinement	0.2496
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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.	7228315.cif
196985	2017-05-26	cif/ Adding structures of 7228312, 7228313, 7228314, 7228315, 7228316, 7228317, 7228318, 7228319 via cif-deposit CGI script.	7228315.cif