Crystallography Open Database

Information card for entry 7234281

Preview

Coordinates	7234281.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tri-n-butylammonium Trichloroacetate
Formula	C14 H28 Cl3 N O2
Calculated formula	C14 H28 Cl3 N O2
Title of publication	Order-disorder phase transition coupled with torsion in tri-n-butylammonium trichloroacetate (TBAT)
Authors of publication	Muhammad Adnan Asghar; Chengmin Ji; Yuelan Zhou; Zhihua Sun; Tariq Khan; Shuquan Zhang; Sangen Zhao; Junhua Luo
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	6053 - 6057
a	9.6704 ± 0.0003 Å
b	10.5407 ± 0.0004 Å
c	19.7334 ± 0.0009 Å
α	98.677 ± 0.004°
β	101.665 ± 0.004°
γ	98.35 ± 0.003°
Cell volume	1915.04 ± 0.14 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0793
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1657
Weighted residual factors for all reflections included in the refinement	0.1813
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
219001 (current)	2019-10-02	cif/ Adding structures of 7234280, 7234281 via cif-deposit CGI script.	7234281.cif