Crystallography Open Database

Information card for entry 4129963

Preview

Coordinates	4129963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C97.52 H75.28 F12 Fe4 N15.76 O11 S2
Calculated formula	C97.518 H75.277 F12 Fe4 N15.759 O11 S2
Title of publication	Intramolecular C-H and C-F Bond Oxygenation Mediated by a Putative Terminal Oxo Species in Tetranuclear Iron Complexes.
Authors of publication	de Ruiter, Graham; Thompson, Niklas B.; Takase, Michael K.; Agapie, Theodor
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	5
Pages of publication	1486 - 1489
a	22.6768 ± 0.0014 Å
b	17.606 ± 0.0011 Å
c	24.2443 ± 0.0014 Å
α	90°
β	96.7988 ± 0.0018°
γ	90°
Cell volume	9611.4 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.1075
Residual factor for significantly intense reflections	0.0792
Weighted residual factors for significantly intense reflections	0.2235
Weighted residual factors for all reflections included in the refinement	0.2467
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
240575 (current)	2019-11-25	cif/ Adding structures of 4129959, 4129960, 4129961, 4129962, 4129963 via cif-deposit CGI script.	4129963.cif