Crystallography Open Database

Information card for entry 1565834

Preview

Coordinates	1565834.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H14 O4
Calculated formula	C10 H14 O4
SMILES	O1C(=O)[C@]2(C([C@]1(C(=O)O)CC2)(C)C)C
Title of publication	An organic plastic ferroelectric with high Curie point
Authors of publication	Ai, Yong; Li, Peng-Fei; Yang, Meng-Juan; Xu, Yu-Qiu; Li, Meng-Zhen; Xiong, Ren-Gen
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	3
Pages of publication	748 - 753
a	6.3879 ± 0.0002 Å
b	10.8484 ± 0.0003 Å
c	7.6137 ± 0.0003 Å
α	90°
β	103.203 ± 0.003°
γ	90°
Cell volume	513.67 ± 0.03 Å³
Cell temperature	373.01 ± 0.11 K
Ambient diffraction temperature	373.01 ± 0.11 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	0.0584
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.2882
Weighted residual factors for all reflections included in the refinement	0.2892
Goodness-of-fit parameter for all reflections included in the refinement	1.416
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

Version history

Revision	Date	Message	Files
272593 (current)	2022-02-04	cif/ Updating files of 1565833, 1565834 Original log message: Adding full bibliography for 1565833--1565834.cif.	1565834.cif
271625	2021-12-25	cif/ Adding structures of 1565833, 1565834 via cif-deposit CGI script.	1565834.cif