Crystallography Open Database

Information card for entry 4023886

Preview

Coordinates	4023886.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 O4 S4
Calculated formula	C28 H36 O4 S4
SMILES	S1C(=O)C23CC4(CC(CC(C4)C3)C2)C(=O)SCCSC(=O)C23CC4(C(=O)SCC1)CC(CC(C2)C4)C3
Title of publication	Thiamacrocyclic Lactones: New Ag(I)-Ionophores
Authors of publication	Ines Vujasinović; Jelena Veljković; Krešimir Molčanov; Biserka Kojić-Prodić; Kata Mlinarić-Majerski
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	9221 - 9227
a	10.992 ± 0.005 Å
b	11.419 ± 0.005 Å
c	11.701 ± 0.005 Å
α	90 ± 0.005°
β	112.083 ± 0.005°
γ	90 ± 0.005°
Cell volume	1360.9 ± 1 Å³
Cell temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54179 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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