Crystallography Open Database

Information card for entry 7158260

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Coordinates	7158260.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H50 O12 S4
Calculated formula	C42 H50 O12 S4
Title of publication	Nucleophile-induced transformation of phenoxathiin-based thiacalixarenes.
Authors of publication	Landovský, Tomáš; Babor, Martin; Čejka, Jan; Eigner, Václav; Dvořáková, Hana; Krupička, Martin; Lhoták, Pavel
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	37
Pages of publication	8075 - 8085
a	15.8648 ± 0.0005 Å
b	13.9916 ± 0.0003 Å
c	19.6709 ± 0.0006 Å
α	90°
β	95.999 ± 0.003°
γ	90°
Cell volume	4342.5 ± 0.2 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	4
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	0.0392
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for all reflections	0.0942
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0942
Goodness-of-fit parameter for all reflections included in the refinement	0.9893
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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