Crystallography Open Database

Information card for entry 7116974

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Coordinates	7116974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H54 O5 S2
Calculated formula	C43 H54 O5 S2
Title of publication	2,14-Dithiacalix[4]arene and its homooxa analogues: synthesis and dynamic NMR study of conformational behaviour
Authors of publication	Michal Hucko; Hana Dvorakova; Vaclav Eigner; Pavel Lhotak
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	7051
a	13.3707 ± 0.0002 Å
b	18.8446 ± 0.0003 Å
c	16.9728 ± 0.0003 Å
α	90°
β	107.545 ± 0.0016°
γ	90°
Cell volume	4077.62 ± 0.12 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Ambient diffracton pressure	101 kPa
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 all reflections	0.058
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for all reflections	0.0979
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	0.9644
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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