Crystallography Open Database

Information card for entry 1564196

Preview

Coordinates	1564196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 F3 Mn N3 O6 S
Calculated formula	C21 H17 F3 Mn N3 O6 S
SMILES	C([Mn]1(C#[O])(C#[O])([n]2c(C)cccc2c2cccc(C)[n]12)[n]1ccccc1)#[O].C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Impact of steric bulk on photoinduced ligand exchange reactions in Mn(I) photoCORMs
Authors of publication	Pordel, Shabnam; Schrage, Briana R.; Ziegler, Christopher J.; White, Jessica K.
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	511
Pages of publication	119845
a	8.725 ± 0.005 Å
b	11.379 ± 0.006 Å
c	11.891 ± 0.007 Å
α	105.02 ± 0.02°
β	93.53 ± 0.03°
γ	97.11 ± 0.02°
Cell volume	1126 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0265
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for significantly intense reflections	0.0666
Weighted residual factors for all reflections included in the refinement	0.0671
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
267602 (current)	2021-07-16	cif/ Adding structures of 1564196 via cif-deposit CGI script.	1564196.cif