Crystallography Open Database

Information card for entry 7060454

Preview

Coordinates	7060454.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H40 Mn N4 O16
Calculated formula	C32 H40 Mn N4 O16
Title of publication	Three Mn‒viologen complexes containing 1-carboxyethyl-4,4′-bipyridinium: crystal structures, photochromism and theoretical calculations
Authors of publication	Zhao, Guozheng; Liu, Wenya; Yuan, Fang; Liu, Jinjian
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	15
Pages of publication	6787 - 6795
a	12.3426 ± 0.0007 Å
b	6.9034 ± 0.0004 Å
c	20.5241 ± 0.0011 Å
α	90°
β	92.576 ± 0.001°
γ	90°
Cell volume	1747.01 ± 0.17 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1689
Weighted residual factors for all reflections included in the refinement	0.1724
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
264939 (current)	2021-05-05	cif/ Updating files of 7060454, 7060455, 7060456 Original log message: Adding full bibliography for 7060454--7060456.cif.	7060454.cif
263019	2021-03-13	cif/ Adding structures of 7060454, 7060455, 7060456 via cif-deposit CGI script.	7060454.cif