Crystallography Open Database

Information card for entry 4507716

Preview

Coordinates	4507716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H13 Cl F2 N2 O2
Calculated formula	C8 H13 Cl F2.002 N2 O2
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	6.123 ± 0.005 Å
b	9.135 ± 0.007 Å
c	19.405 ± 0.016 Å
α	90°
β	90°
γ	90°
Cell volume	1085.4 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.093
Residual factor for significantly intense reflections	0.0888
Weighted residual factors for significantly intense reflections	0.2636
Weighted residual factors for all reflections included in the refinement	0.2684
Goodness-of-fit parameter for all reflections included in the refinement	1.109
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4507716.cif
85641	2013-05-07	cif/ Adding structures of 4507716 via cif-deposit CGI script.	4507716.cif