Crystallography Open Database

Information card for entry 4126869

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Coordinates	4126869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H35 N O4 S
Calculated formula	C18 H35 N O4 S
Title of publication	Non-Polar to Polar Phase Transition of a Chiral Ionic Plastic Crystal and the Switch of Rotation Symmetry.
Authors of publication	Matsuki, Masaya; Yamada, Teppei; Yasuda, Nobuhiro; Dekura, Shun; Kitagawa, Hiroshi; Kimizuka, Nobuo
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	13.3219 ± 0.0008 Å
b	13.3283 ± 0.0008 Å
c	11.5783 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2055.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.1432
Residual factor for significantly intense reflections	0.0955
Weighted residual factors for significantly intense reflections	0.2392
Weighted residual factors for all reflections included in the refinement	0.2898
Goodness-of-fit parameter for all reflections included in the refinement	2.017
Diffraction radiation wavelength	0.78203 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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