Crystallography Open Database

Information card for entry 4132994

Preview

Coordinates	4132994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 F6 Mn N5 O8 S2
Calculated formula	C25 H22 F6 Mn N5 O8 S2
SMILES	[Mn]1234([n]5c6c(N1C(=O)C[N]3(Cc1[n]4cccc1)Cc1[n]2cccc1)cccc6ccc5)[OH2].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	A Mononuclear Non-heme Manganese(III)-Aqua Complex as a New Active Oxidant in Hydrogen Atom Transfer Reactions.
Authors of publication	Sankaralingam, Muniyandi; Lee, Yong-Min; Karmalkar, Deepika G.; Nam, Wonwoo; Fukuzumi, Shunichi
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	40
Pages of publication	12695 - 12699
a	10.049 ± 0.004 Å
b	15.976 ± 0.007 Å
c	18.86 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	3028 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
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	0.0366
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0716
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
242846 (current)	2019-11-26	cif/ Adding structures of 4132994 via cif-deposit CGI script.	4132994.cif