Crystallography Open Database

Information card for entry 4126009

Preview

Coordinates	4126009.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H20 Fe K N8 O2
Calculated formula	C12 H20 Fe K N8 O2
Title of publication	A Molecular Perovskite with Switchable Coordination Bonds for High-Temperature Multiaxial Ferroelectrics.
Authors of publication	Xu, Wei-Jian; Li, Peng-Fei; Tang, Yuan-Yuan; Zhang, Wei-Xiong; Xiong, Ren-Gen; Chen, Xiao-Ming
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	18
Pages of publication	6369 - 6375
a	15.3166 ± 0.0009 Å
b	8.8618 ± 0.0004 Å
c	14.4531 ± 0.0007 Å
α	90°
β	98.44 ± 0.002°
γ	90°
Cell volume	1940.51 ± 0.17 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0305
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0663
Weighted residual factors for all reflections included in the refinement	0.0685
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
197443 (current)	2017-06-05	cif/ Updating files of 4126009 Original log message: Adding full bibliography for 4126009.cif.	4126009.cif
195893	2017-05-03	cif/ Adding structures of 4126009 via cif-deposit CGI script.	4126009.cif