Crystallography Open Database

Information card for entry 1554145

Preview

Coordinates	1554145.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 O8 S4
Calculated formula	C28 H24 O8 S4
SMILES	s1c(cc2c1c1sc(C(=O)OCC)cc1c1cc(sc1c1sc(cc21)C(=O)OCC)C(=O)OCC)C(=O)OCC
Title of publication	Dynamic Motion of Twisted π System-Induced Temperature-Dependent Dielectric Response in the Neat Liquid State
Authors of publication	Takeda, Takashi; Ozawa, Masataka; Akutagawa, Tomoyuki
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2019
Journal volume	123
Journal issue	33
Pages of publication	20152
a	28.9409 ± 0.0008 Å
b	9.0789 ± 0.0002 Å
c	21.712 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	5704.9 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	54
Hermann-Mauguin space group symbol	P c c a
Hall space group symbol	-P 2a 2ac
Residual factor for all reflections	0.2131
Residual factor for significantly intense reflections	0.1433
Weighted residual factors for significantly intense reflections	0.2929
Weighted residual factors for all reflections included in the refinement	0.341
Goodness-of-fit parameter for all reflections included in the refinement	1.286
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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