Crystallography Open Database

Information card for entry 4023739

Preview

Coordinates	4023739.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H28 S4
Calculated formula	C30 H28 S4
SMILES	C1#Cc2ccc(cc2)C#CSCCCCCSC#Cc2ccc(cc2)C#CSCCCCCS1
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	11.3467 ± 0.0003 Å
b	10.1243 ± 0.0003 Å
c	12.5302 ± 0.0003 Å
α	90°
β	92.643 ± 0.001°
γ	90°
Cell volume	1437.91 ± 0.07 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	0.0587
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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