Crystallography Open Database

Information card for entry 1565228

Preview

Coordinates	1565228.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	R-CSAI
Formula	C10 H15 N O2 S
Calculated formula	C10 H15 N O2 S
SMILES	S1(=O)(=O)C[C@]23C(=N1)C[C@H](CC2)C3(C)C
Title of publication	Highest-Tc single-component homochiral organic ferroelectrics
Authors of publication	Li, Peng-Fei; Ai, Yong; Zeng, Yu-Ling; Liu, Jun-Chao; Xu, Zhe-Kun; Wang, Zhong-Xia
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	3
Pages of publication	657 - 664
a	7.748 ± 0.0001 Å
b	7.6312 ± 0.0001 Å
c	8.9986 ± 0.0001 Å
α	90°
β	95.11 ± 0.001°
γ	90°
Cell volume	529.941 ± 0.011 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0296
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0809
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272590 (current)	2022-02-04	cif/ Updating files of 1565226, 1565227, 1565228, 1565229, 1565230 Original log message: Adding full bibliography for 1565226--1565230.cif.	1565228.cif
270664	2021-11-16	cif/ Adding structures of 1565226, 1565227, 1565228, 1565229, 1565230 via cif-deposit CGI script.	1565228.cif