Crystallography Open Database

Information card for entry 1571366

Preview

Coordinates	1571366.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H68 Fe N4 Si3
Calculated formula	C39 H68 Fe N4 Si3
SMILES	[Fe]1(=NN2[Si](CC[Si]2(C)C)(C)C)(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)C[Si](C)(C)C
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	10.38 ± 0.0004 Å
b	11.5329 ± 0.0004 Å
c	20.2705 ± 0.0006 Å
α	76 ± 0.003°
β	82.547 ± 0.003°
γ	72.992 ± 0.003°
Cell volume	2247 ± 0.14 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	0.0488
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1182
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	1571366.cif