Crystallography Open Database

Information card for entry 7233780

Preview

Coordinates	7233780.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N-Isopropylbenzylammonium Dichloroacetate
Formula	C12 H17 Cl2 N O2
Calculated formula	C12 H17 Cl2 N O2
SMILES	ClC(Cl)C(=O)[O-].[NH2+](Cc1ccccc1)C(C)C
Title of publication	Switchable dielectric behaviour associated with above room-temperature phase transition in N-isopropylbenzylammonium dichloroacetate (N-IPBADC)
Authors of publication	Chengmin Ji; Zhihua Sun; Shu-Quan Zhang; Tianliang Chen; Pan Zhou; Yuanyuan Tang; Sangen Zhao; Junhua Luo
Journal of publication	Journal of Materials Chemistry C
Year of publication	2014
Journal volume	2
Pages of publication	6134 - 6139
a	9.7856 ± 0.0005 Å
b	8.6119 ± 0.0003 Å
c	17.6992 ± 0.0011 Å
α	90°
β	106.549 ± 0.005°
γ	90°
Cell volume	1429.77 ± 0.13 Å³
Cell temperature	343 ± 2 K
Ambient diffraction temperature	343 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.106
Residual factor for significantly intense reflections	0.0824
Weighted residual factors for significantly intense reflections	0.2368
Weighted residual factors for all reflections included in the refinement	0.2664
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
218178 (current)	2019-09-11	cif/ Adding structures of 7233780 via cif-deposit CGI script.	7233780.cif