Crystallography Open Database

Information card for entry 7233778

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Coordinates	7233778.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	9.7 ± 0.008 Å
b	8.569 ± 0.006 Å
c	17.378 ± 0.014 Å
α	90°
β	105.825 ± 0.013°
γ	90°
Cell volume	1389.7 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0722
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1507
Weighted residual factors for all reflections included in the refinement	0.1688
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
218176 (current)	2019-09-11	cif/ Adding structures of 7233778 via cif-deposit CGI script.	7233778.cif