Crystallography Open Database

Information card for entry 1568418

Preview

Coordinates	1568418.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H70 Fe N4
Calculated formula	C51 H70 Fe N4
Title of publication	Spin polarization assisted facile C-H activation by an <i>S</i> = 1 iron(iv)-bisimido complex: a comprehensive spectroscopic and theoretical investigation.
Authors of publication	Xiong, Jin; Liu, Qing; Lavina, Barbara; Hu, Michael Y.; Zhao, Jiyong; Alp, Esen E.; Deng, Liang; Ye, Shengfa; Guo, Yisong
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	11
Pages of publication	2808 - 2820
a	23.1585 ± 0.0007 Å
b	9.2604 ± 0.0003 Å
c	23.5718 ± 0.0007 Å
α	90°
β	114.448 ± 0.002°
γ	90°
Cell volume	4601.9 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170.01 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282299 (current)	2023-04-04	cif/ Updating files of 1568418 Original log message: Adding full bibliography for 1568418.cif.	1568418.cif
280954	2023-02-20	cif/ Adding structures of 1568418 via cif-deposit CGI script.	1568418.cif