Crystallography Open Database

Information card for entry 1571369

Preview

Coordinates	1571369.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H62 Fe N4 Si2
Calculated formula	C41 H62 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	11.9946 ± 0.0002 Å
b	19.7217 ± 0.0003 Å
c	17.1523 ± 0.0003 Å
α	90°
β	95.257 ± 0.001°
γ	90°
Cell volume	4040.38 ± 0.12 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0313
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	1571369.cif