Crystallography Open Database

Information card for entry 1552257

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Structure parameters

Formula	C28 H30 F6 N2 O9
Calculated formula	C28 H30 F6 N2 O9
SMILES	FC(F)(F)c1cc(C(F)(F)F)cc(NC2=C(Nc3cc4c(cc3)OCCOCCOCCOCCOCCO4)C(=O)C2=O)c1.O
Title of publication	Ion-pair induced supramolecular assembly formation for selective extraction and sensing of potassium sulfate
Authors of publication	Jagleniec, Damian; Dobrzycki, Lukasz; Karbarz, Marcin; Romanski, Jan
Journal of publication	Chemical Science
Year of publication	2019
a	21.627 ± 0.004 Å
b	15.667 ± 0.003 Å
c	8.4646 ± 0.0018 Å
α	90°
β	100.217 ± 0.006°
γ	90°
Cell volume	2822.6 ± 1 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0596
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.1026
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552257.cif
217641	2019-08-22	cif/ Adding structures of 1552256, 1552257, 1552258 via cif-deposit CGI script.	1552257.cif