Crystallography Open Database

Information card for entry 4033276

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Coordinates	4033276.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 S3
Calculated formula	C19 S3
Title of publication	[2.2]Paracyclophane derivatives containing tetrathiafulvalene moieties
Authors of publication	Laura G Sarbu; Lucian G Bahrin; Peter G Jones; Lucian M Birsa; Henning Hopf
Journal of publication	Beilstein Journal of Organic Chemistry
Year of publication	2015
Journal volume	11
Pages of publication	1917 - 1921
a	7.4723 ± 0.0003 Å
b	23.1083 ± 0.0008 Å
c	9.2378 ± 0.0004 Å
α	90°
β	93.56 ± 0.003°
γ	90°
Cell volume	1592.03 ± 0.11 Å³
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1203
Weighted residual factors for all reflections included in the refinement	0.1208
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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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