Crystallography Open Database

Information card for entry 4129959

Preview

Coordinates	4129959.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H53 Cl2 F13 Fe4 N12 O10 S2
Calculated formula	C87 H55 Cl2 F13 Fe4 N12 O10 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	22.413 ± 0.0009 Å
b	16.4854 ± 0.0008 Å
c	24.6252 ± 0.0012 Å
α	90°
β	96.581 ± 0.003°
γ	90°
Cell volume	9038.7 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 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	0.2783
Residual factor for significantly intense reflections	0.1492
Weighted residual factors for significantly intense reflections	0.3675
Weighted residual factors for all reflections included in the refinement	0.4403
Goodness-of-fit parameter for all reflections included in the refinement	1.151
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4129959.cif