Crystallography Open Database

Information card for entry 4087829

Preview

Coordinates	4087829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H61 Fe N5
Calculated formula	C58 H61 Fe N5
SMILES	[Fe]123(=C4N(C(=C(N4C(C)C)C)C)C(C)C)(C#[N]c4c(cccc4C)C)(C#[N]c4c(cccc4C)C)[C]4(=[C]2([c]23cccc[c]12C4=Nc1c(cccc1C)C)c1ccccc1)c1ccccc1
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	10.857 ± 0.0009 Å
b	24.803 ± 0.002 Å
c	18.03 ± 0.0014 Å
α	90°
β	99.262 ± 0.002°
γ	90°
Cell volume	4791.9 ± 0.7 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
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	0.1145
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1235
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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.	4087829.cif