Crystallography Open Database

Information card for entry 7233941

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Structure parameters

Chemical name	Betainium Chlorodifluoroacetate
Formula	C7 H12 Cl F2 N O4
Calculated formula	C7 H12 Cl F2 N O4
SMILES	O=C(O)C[N+](C)(C)C.ClC(F)(F)C(=O)[O-]
Title of publication	Exceptional dielectric performance induced by the stepwise reversible phase transitions of an organic crystal: betainium chlorodifluoroacetate
Authors of publication	Zhihua Sun; Shuquan Zhang; Chengmin Ji; Tianliang Chen; Junhua Luo
Journal of publication	Journal of Materials Chemistry C
Year of publication	2014
Journal volume	2
Pages of publication	10337 - 10342
a	5.8555 ± 0.0005 Å
b	7.4803 ± 0.0006 Å
c	24.756 ± 0.002 Å
α	90°
β	97.081 ± 0.008°
γ	90°
Cell volume	1076.06 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0729
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1212
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7233941.cif
218523	2019-09-19	cif/ Adding structures of 7233941 via cif-deposit CGI script.	7233941.cif