Crystallography Open Database

Information card for entry 1567092

Preview

Coordinates	1567092.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Fe(NMes)(N{Dipp}TMS)2]
Formula	C39 H63 Fe N3 Si2
Calculated formula	C39 H63 Fe N3 Si2
SMILES	[Fe](N([Si](C)(C)C)c1c(C(C)C)cccc1C(C)C)(N([Si](C)(C)C)c1c(cccc1C(C)C)C(C)C)=Nc1c(cc(cc1C)C)C
Title of publication	Between imide, imidyl and nitrene - an imido iron complex in two oxidation states.
Authors of publication	Reith, Sascha; Demeshko, Serhiy; Battistella, Beatrice; Reckziegel, Alexander; Schneider, Christian; Stoy, Andreas; Lichtenberg, Crispin; Meyer, Franc; Munz, Dominik; Werncke, C. Gunnar
Journal of publication	Chemical science
Year of publication	2022
Journal volume	13
Journal issue	26
Pages of publication	7907 - 7913
a	19.2646 ± 0.0007 Å
b	16.7587 ± 0.0007 Å
c	24.952 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	8055.7 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0651
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277101 (current)	2022-08-06	cif/ Updating files of 1567091, 1567092, 1567093, 1567094 Original log message: Adding full bibliography for 1567091--1567094.cif.	1567092.cif
275944	2022-06-10	cif/ Adding structures of 1567091, 1567092, 1567093, 1567094 via cif-deposit CGI script.	1567092.cif