Crystallography Open Database

Information card for entry 7234280

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Coordinates	7234280.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
SMILES	ClC(Cl)(Cl)C(=O)[O-].[NH+](CCCC)(CCCC)CCCC
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	9.6337 ± 0.0003 Å
b	10.7137 ± 0.0005 Å
c	18.8281 ± 0.0009 Å
α	98.742 ± 0.004°
β	100.488 ± 0.003°
γ	100.213 ± 0.003°
Cell volume	1846.15 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0576
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1271
Weighted residual factors for all reflections included in the refinement	0.1375
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
219001 (current)	2019-10-02	cif/ Adding structures of 7234280, 7234281 via cif-deposit CGI script.	7234280.cif