Crystallography Open Database

Information card for entry 4114814

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Coordinates	4114814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 S2
Calculated formula	C16 H14 S2
SMILES	S(SC12C3C4C1C1C4C3C21)C12C3C4C5C3C1C5C24
Title of publication	Dicubyl Disulfide
Authors of publication	Ronny Priefer; Yoon Joo Lee; Fabiola Barrios; Jordan H. Wosnick; Anne-Marie Lebuis; Patrick G. Farrell; David N. Harpp; Aiming Sun; Shaoxiong Wu; James P. Snyder
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	5626 - 5627
a	6.1315 ± 0.0001 Å
b	9.2705 ± 0.0001 Å
c	11.2898 ± 0.0001 Å
α	79.0812 ± 0.0008°
β	77.3338 ± 0.0009°
γ	88.9802 ± 0.001°
Cell volume	614.595 ± 0.013 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0681
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.189
Weighted residual factors for all reflections included in the refinement	0.1913
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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