Crystallography Open Database

Information card for entry 4516674

Preview

Coordinates	4516674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H56 Fe Li N2 O Si2
Calculated formula	C44 H56 Fe Li N2 O Si2
SMILES	[Fe]12345[CH]6=[CH]1c1c(cccc1)C(c1c6cccc1)[N]4([C@H]1C[Si](C)(C)C)[Li]([N]5([C@H]1C[Si](C)(C)C)C1c4c(cccc4)[CH]3=[CH]2c2ccccc12)[O](CC)CC.[Fe]12345[CH]6=[CH]1c1c(cccc1)C(c1c6cccc1)[N]4([C@@H]1C[Si](C)(C)C)[Li]([N]5([C@@H]1C[Si](C)(C)C)C1c4c(cccc4)[CH]3=[CH]2c2ccccc12)[O](CC)CC
Title of publication	Low-Valent Iron Mono-Diazadiene Compounds: Electronic Structure and Catalytic Application
Authors of publication	Lichtenberg, Crispin; Adelhardt, Mario; Gianetti, Thomas L.; Meyer, Karsten; de Bruin, Bas; Grützmacher, Hansjörg
Journal of publication	ACS Catalysis
Year of publication	2015
Journal volume	5
Journal issue	10
Pages of publication	6230
a	11.3913 ± 0.0005 Å
b	26.6073 ± 0.0012 Å
c	13.8664 ± 0.0007 Å
α	90°
β	103.752 ± 0.005°
γ	90°
Cell volume	4082.3 ± 0.3 Å³
Cell temperature	102 ± 1 K
Ambient diffraction temperature	102 ± 1 K
Number of distinct elements	7
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	0.0976
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for significantly intense reflections	0.1221
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.144
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
239443 (current)	2019-11-24	cif/ Adding structures of 4516674 via cif-deposit CGI script.	4516674.cif