Crystallography Open Database

Information card for entry 1571365

Preview

Coordinates	1571365.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H60 Fe N4 Si2
Calculated formula	C36 H60 Fe N4 Si2
Title of publication	Iron(iv) alkyl complexes: electronic structure contributions to Fe-C bond homolysis and migration reactions that form N-C bonds from N<sub>2</sub>.
Authors of publication	Bhutto, Samuel M.; Hooper, Reagan X.; McWilliams, Sean F.; Mercado, Brandon Q.; Holland, Patrick L.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	10
Pages of publication	3485 - 3494
a	8.6993 ± 0.0004 Å
b	12.0566 ± 0.0004 Å
c	18.0449 ± 0.0006 Å
α	88.974 ± 0.003°
β	82.392 ± 0.003°
γ	83.828 ± 0.003°
Cell volume	1865.07 ± 0.12 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1468
Weighted residual factors for all reflections included in the refinement	0.1613
Goodness-of-fit parameter for all reflections included in the refinement	1.16
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
290773 (current)	2024-04-04	cif/ Adding structures of 1571363, 1571364, 1571365, 1571366, 1571367, 1571368, 1571369 via cif-deposit CGI script.	1571365.cif