Crystallography Open Database

Information card for entry 8000453

Preview

Coordinates	8000453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H Mn N10 O
Calculated formula	C18 H Mn N10 O
Title of publication	A Three-Dimensional Molecular Perovskite Ferroelastic with Two-Step Switching of Quadratic Nonlinear Optical Properties Tuned by Molecular Chiral Design.
Authors of publication	Liu, Zhi-Bo; He, Lei; Shi, Ping-Ping; Ye, Qiong; Fu, Da-Wei
Journal of publication	The journal of physical chemistry letters
Year of publication	2020
Journal volume	11
Journal issue	19
Pages of publication	7960 - 7965
a	11.6357 ± 0.0006 Å
b	12.2736 ± 0.0006 Å
c	16.6608 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2379.4 ± 0.2 Å³
Cell temperature	282 ± 2 K
Ambient diffraction temperature	282 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0804
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1837
Weighted residual factors for all reflections included in the refinement	0.1943
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
257161 (current)	2020-10-04	cif/ Updating files of 8000451, 8000452, 8000453, 8000454, 8000455 Original log message: Adding full bibliography for 8000451--8000455.cif.	8000453.cif
256319	2020-09-11	cif/ Adding structures of 8000453 via cif-deposit CGI script.	8000453.cif