Crystallography Open Database

Information card for entry 1567094

Preview

Coordinates	1567094.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	K{crypt}[Fe(S2CNMes)(N{Dipp}TMS)2]
Formula	C58 H99 Fe K N5 O6 S2 Si2
Calculated formula	C58 H99 Fe K N5 O6 S2 Si2
SMILES	[Fe]1(SC(=Nc2c(cc(cc2C)C)C)S1)(N([Si](C)(C)C)c1c(C(C)C)cccc1C(C)C)N([Si](C)(C)C)c1c(C(C)C)cccc1C(C)C.[K]1234567[O]8CC[O]3CC[N]37CC[O]2CC[O]1CC[N]6(CC8)CC[O]4CC[O]5CC3
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	13.8538 ± 0.0008 Å
b	24.6616 ± 0.0014 Å
c	23.5229 ± 0.0013 Å
α	90°
β	90.755 ± 0.002°
γ	90°
Cell volume	8036.1 ± 0.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.13
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	1567094.cif
275944	2022-06-10	cif/ Adding structures of 1567091, 1567092, 1567093, 1567094 via cif-deposit CGI script.	1567094.cif