Crystallography Open Database

Information card for entry 4088605

Preview

Coordinates	4088605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 Fe N O4 P
Calculated formula	C18 H20 Fe N O4 P
SMILES	[Fe]([P]1(N(C(C)C)C(C)C)C(=C1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	iPr2N‒P═Fe(CO)4 in Olefinic Solvents: A Reservoir of a Transient Phosphinidene Complex Capable of Substrate Hopping
Authors of publication	Wit, Jan B. M.; de Jong, G. Bas; Schakel, Marius; Lutz, Martin; Ehlers, Andreas W.; Slootweg, J. Chris; Lammertsma, Koop
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	8
Pages of publication	1170
a	8.7551 ± 0.0002 Å
b	9.5037 ± 0.0002 Å
c	11.971 ± 0.0002 Å
α	98.0645 ± 0.0013°
β	96.1747 ± 0.0011°
γ	93.5514 ± 0.0011°
Cell volume	977.48 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.069
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
237697 (current)	2019-11-24	cif/ Adding structures of 4088605 via cif-deposit CGI script.	4088605.cif