Crystallography Open Database

Information card for entry 4087830

Preview

Coordinates	4087830.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H60 Fe N8
Calculated formula	C63 H60 Fe N8
SMILES	[Fe]12(N(N=[N]1C(=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(N(N=[N]2C(c1ccccc1)=C(c1ccccc1)c1ccccc1)c1ccccc1)=C1N(C(=C(N1C(C)C)C)C)C(C)C
Title of publication	Three-Coordinate Iron(II) Dialkenyl Compound with NHC Ligation: Synthesis, Structure, and Reactivity
Authors of publication	Liu, Yuesheng; Wang, Lei; Deng, Liang
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	17
Pages of publication	4401
a	12.091 ± 0.005 Å
b	14.611 ± 0.006 Å
c	16.613 ± 0.007 Å
α	97.527 ± 0.01°
β	101.221 ± 0.009°
γ	97.125 ± 0.009°
Cell volume	2820 ± 2 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1287
Residual factor for significantly intense reflections	0.0725
Weighted residual factors for significantly intense reflections	0.197
Weighted residual factors for all reflections included in the refinement	0.2388
Goodness-of-fit parameter for all reflections included in the refinement	0.921
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
237036 (current)	2019-11-24	cif/ Adding structures of 4087827, 4087828, 4087829, 4087830 via cif-deposit CGI script.	4087830.cif