Crystallography Open Database

Information card for entry 1568816

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Coordinates	1568816.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H14 S2
Calculated formula	C22 H14 S2
Title of publication	Exploring relationships between chemical structure and molecular conductance: from α,ω-functionalised oligoynes to molecular circuits.
Authors of publication	Gorenskaia, Elena; Potter, Jarred; Korb, Marcus; Lambert, Colin; Low, Paul J.
Journal of publication	Nanoscale
Year of publication	2023
Journal volume	15
Journal issue	25
Pages of publication	10573 - 10583
a	4.0524 ± 0.0002 Å
b	8.0222 ± 0.0003 Å
c	13.5176 ± 0.0007 Å
α	75.943 ± 0.004°
β	84.88 ± 0.004°
γ	83.356 ± 0.004°
Cell volume	422.57 ± 0.04 Å³
Cell temperature	102 ± 4 K
Ambient diffraction temperature	102 ± 4 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	0.0358
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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