Crystallography Open Database

Information card for entry 4024112

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Coordinates	4024112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H50 Cl2 S6
Calculated formula	C39 H50 Cl2 S6
Title of publication	C~3v~-Symmetrical Tribenzotriquinacenes Extended by Six C~1~-Functional Groups and the First Triquinacene-Based Tris(dithiametacyclophanes)
Authors of publication	Ling Zhou; Tao-Xiang Zhang; Bing-Rui Li; Xiao-Ping Cao; Dietmar Kuck
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	6382 - 6389
a	15.031 ± 0.0006 Å
b	12.7781 ± 0.0005 Å
c	9.6823 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1859.66 ± 0.13 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	31
Hermann-Mauguin space group symbol	P m n 21
Hall space group symbol	P 2ac -2
Residual factor for all reflections	0.0684
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.171
Weighted residual factors for all reflections included in the refinement	0.1766
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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