Crystallography Open Database

Information card for entry 4507717

Preview

Coordinates	4507717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H13 Cl F2 N2 O2
Calculated formula	C8 H13 Cl F2 N2 O2
SMILES	N12CC[NH+](CC2)CC1.ClC(F)(F)C(=O)[O-]
Title of publication	Switchable Dielectric Phase Transition Induced by Ordering of Twisting Motion in 1,4-Diazabicyclo[2.2.2]octane Chlorodifluoroacetate
Authors of publication	Shi, Xiaojun; Luo, Junhua; Sun, Zhihua; Li, Shigeng; Ji, Chengmin; Li, Lina; Han, Liang; Zhang, Shuquan; Yuan, Daqiang; Hong, Maochun
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	5
Pages of publication	2081
a	9.116 ± 0.005 Å
b	18.023 ± 0.01 Å
c	21.227 ± 0.01 Å
α	90°
β	115.33 ± 0.02°
γ	90°
Cell volume	3152 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.112
Residual factor for significantly intense reflections	0.0816
Weighted residual factors for significantly intense reflections	0.2157
Weighted residual factors for all reflections included in the refinement	0.253
Goodness-of-fit parameter for all reflections included in the refinement	1.178
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
179613 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/77.	4507717.cif
85642	2013-05-07	cif/ Adding structures of 4507717 via cif-deposit CGI script.	4507717.cif