Crystallography Open Database

Information card for entry 4087828

Preview

Coordinates	4087828.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H50 Fe N2 O3
Calculated formula	C54 H50 Fe N2 O3
SMILES	[Fe]123([O]=[C]3([C]2(=[C]1(c1ccccc1)c1ccccc1)c1ccccc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1)(=C1N(C(=C(N1C(C)C)C)C)C(C)C)(C#[O])C#[O]
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	9.9525 ± 0.0009 Å
b	14.7619 ± 0.0014 Å
c	15.0727 ± 0.0014 Å
α	85.76 ± 0.002°
β	77.785 ± 0.002°
γ	83.179 ± 0.002°
Cell volume	2146.3 ± 0.3 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0772
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	4087828.cif