Crystallography Open Database

Information card for entry 7243196

Preview

Coordinates	7243196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H5 Cl3 O
Calculated formula	C8 H5 Cl3 O
SMILES	Clc1c(C(=O)C)ccc(Cl)c1Cl
Title of publication	A plastically bendable and polar organic crystal
Authors of publication	Kusumoto, Sotaro; Sugimoto, Akira; Kosumi, Daisuke; Kim, Yang; Sekine, Yoshihiro; Nakamura, Masaaki; Hayami, Shinya
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	33
Pages of publication	5560 - 5563
a	3.6879 ± 0.0008 Å
b	11.923 ± 0.002 Å
c	9.13 ± 0.0018 Å
α	90°
β	97.392 ± 0.019°
γ	90°
Cell volume	398.12 ± 0.14 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268655 (current)	2021-09-06	cif/ Updating files of 7243196 Original log message: Adding full bibliography for 7243196.cif.	7243196.cif
267478	2021-07-13	cif/ Adding structures of 7243196 via cif-deposit CGI script.	7243196.cif