Crystallography Open Database

Information card for entry 4128973

Preview

Coordinates	4128973.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	audra112113
Chemical name	audra112113
Formula	C46 H64 F12 Mn2 N10 O5 P2 S2
Calculated formula	C46 H64 F12 Mn2 N10 O5 P2 S2
SMILES	CC1(C)C(C)=[N]2CC[N]34Cc5[n](c(OC)ccc5)[Mn]24([n]2c(C3)cccc2OC)(O[Mn]2345[N](=C(C(C)(C)S5)C)CC[N]2(Cc2[n]3c(OC)ccc2)Cc2[n]4c(OC)ccc2)S1.[P](F)(F)(F)(F)(F)[F-].N#CC.[P](F)(F)(F)(F)(F)[F-].N#CC
Title of publication	How Metal Ion Lewis Acidity and Steric Properties Influence the Barrier to Dioxygen Binding, Peroxo O-O Bond Cleavage, and Reactivity.
Authors of publication	Yan Poon, Penny Chaau; Dedushko, Maksym A.; Sun, Xianru; Yang, Guang; Toledo, Santiago; Hayes, Ellen C.; Johansen, Audra; Piquette, Marc C.; Rees, Julian A.; Stoll, Stefan; Rybak-Akimova, Elena; Kovacs, Julie A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	38
Pages of publication	15046 - 15057
a	10.1676 ± 0.0007 Å
b	22.3787 ± 0.0018 Å
c	12.3719 ± 0.001 Å
α	90°
β	96.825 ± 0.004°
γ	90°
Cell volume	2795.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0655
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0746
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
222004 (current)	2019-11-03	cif/ Adding structures of 4128973 via cif-deposit CGI script.	4128973.cif