Crystallography Open Database

Information card for entry 7060456

Preview

Coordinates	7060456.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H40 Mn N4 O17 S
Calculated formula	C30 H40 Mn N4 O17 S
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	6.9616 ± 0.001 Å
b	11.8671 ± 0.0017 Å
c	22.471 ± 0.003 Å
α	87.899 ± 0.003°
β	84.516 ± 0.003°
γ	77.151 ± 0.003°
Cell volume	1801.4 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
264939 (current)	2021-05-05	cif/ Updating files of 7060454, 7060455, 7060456 Original log message: Adding full bibliography for 7060454--7060456.cif.	7060456.cif
263019	2021-03-13	cif/ Adding structures of 7060454, 7060455, 7060456 via cif-deposit CGI script.	7060456.cif