Crystallography Open Database

Information card for entry 7226389

Preview

Structure parameters

Formula	C28 H16 Cl2 N2 O6 S
Calculated formula	C28 H16 Cl2 N2 O6 S
SMILES	C1(=O)c2c(ccc(c2C(=O)c2c(ccc(c12)N(=O)=O)Cl)N(=O)=O)Cl.c12c(cccc2C)c2c(s1)c(ccc2)C
Title of publication	Inorganic-organic hybrid sorbent for aromatic desulfurization of hydro-carbons: Regenerative adsorption based on charge-transfer complex
Authors of publication	Armaghan, Mahsa; Amini, Mostafa M.; Khavasi, Hamid Reza; Zhang, Wen-Hua; Weng, Ng Seik
Journal of publication	RSC Adv.
Year of publication	2016
a	10.6317 ± 0.0008 Å
b	14.511 ± 0.001 Å
c	16.1526 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2492 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P c n b
Hall space group symbol	-P 2b 2ac
Residual factor for all reflections	0.1228
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1423
Weighted residual factors for all reflections included in the refinement	0.1658
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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.	7226389.cif
186062	2016-08-27	cif/ Adding structures of 7226388, 7226389 via cif-deposit CGI script.	7226389.cif