Crystallography Open Database

Information card for entry 4023742

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Coordinates	4023742.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H48 S4
Calculated formula	C40 H48 S4
Title of publication	Macrocyclic Cyclophanes with Two and Three α,ω-Dichalcogena-1,4-diethynylaryl Units: Syntheses and Structural Properties
Authors of publication	Daniel B. Werz; Felix R. Fischer; Stefan C. Kornmayer; Frank Rominger; Rolf Gleiter
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	8021 - 8029
a	9.64 ± 0.0002 Å
b	17.2157 ± 0.0001 Å
c	11.4959 ± 0.0002 Å
α	90°
β	106.265 ± 0.001°
γ	90°
Cell volume	1831.49 ± 0.05 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
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	0.0578
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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