Crystallography Open Database

Information card for entry 1564381

Preview

Coordinates	1564381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H38 F3 Mn N6 O6 S
Calculated formula	C37 H38 F3 Mn N6 O6 S
SMILES	[Mn]1234(OOC(C)(C)c5ccccc5)[n]5cccc6cccc(N1C(=O)C[N]2(Cc1[n]3c(ccc1)C)Cc1[n]4c(ccc1)C)c56.S(=O)(=O)([O-])C(F)(F)F.N#CC
Title of publication	Characterization and Chemical Reactivity of Room-Temperature-Stable MnIII-alkylperoxo Complexes
Authors of publication	Opalade, Adedamola A.; Parham, Josh D.; Day, Victor W.; Jackson, Timothy A.
Journal of publication	Chemical Science
Year of publication	2021
a	8.8894 ± 0.0004 Å
b	12.1129 ± 0.0005 Å
c	18.7531 ± 0.0009 Å
α	81.779 ± 0.003°
β	82.588 ± 0.003°
γ	72.703 ± 0.003°
Cell volume	1900.13 ± 0.15 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0873
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.22
Weighted residual factors for all reflections included in the refinement	0.2282
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268162 (current)	2021-08-22	cif/ Adding structures of 1564380, 1564381, 1564382 via cif-deposit CGI script.	1564381.cif