Crystallography Open Database

Information card for entry 4108740

Preview

Coordinates	4108740.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26 Fe Ga I O2
Calculated formula	C21 H26 Fe Ga I O2
SMILES	[Fe]1234([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)([Ga](c1c(cc(cc1C)C)C)I)(C#[O])C#[O]
Title of publication	Cationic Terminal Gallylene Complexes by Halide Abstraction: Coordination Chemistry of a Valence Isoelectronic Analogue of CO and N2
Authors of publication	Natalie D. Coombs; Dragoslav Vidovic; Joanna K. Day; Amber L. Thompson; Delphine D. Le Pevelen; Andreas Stasch; William Clegg; Luca Russo; Louise Male; Michael B. Hursthouse; David J. Willock; Simon Aldridge
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	16111 - 16124
a	12.7935 ± 0.0006 Å
b	12.8963 ± 0.0008 Å
c	13.4322 ± 0.0008 Å
α	90°
β	98.653 ± 0.004°
γ	90°
Cell volume	2190.9 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
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	0.2303
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for all reflections	0.1439
Weighted residual factors for significantly intense reflections	0.0456
Weighted residual factors for all reflections included in the refinement	0.0456
Goodness-of-fit parameter for all reflections included in the refinement	0.9873
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4108740.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108740.cif
57108	2012-05-16	cif/ Adding structures of 4108740 via cif-deposit CGI script.	4108740.cif