Crystallography Open Database

Information card for entry 4115118

Preview

Coordinates	4115118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H24 S6
Calculated formula	C21 H24 S6
SMILES	C1#CSCCCCSC#CSCCCCSC#CSCCCCS1.C(C)CCCC
Title of publication	Nanotube Formation Favored by Chalcogen-Chalcogen Interactions
Authors of publication	Daniel B. Werz; Rolf Gleiter; Frank Rominger
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	10638 - 10639
a	20.559 ± 0.0002 Å
b	20.559 ± 0.0002 Å
c	9.9385 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	3637.94 ± 0.09 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.219
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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