Crystallography Open Database

Information card for entry 4335624

Preview

Coordinates	4335624.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H53 Fe P3
Calculated formula	C56 H53 Fe P3
SMILES	[Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C#Cc1cc(P(c2ccccc2)c2ccccc2)ccc1
Title of publication	Triarylphosphine Ligands with Pendant Electron-Rich "[Fe(κ2-dppe)(η5-C5Me5)(C\τbC)]-" Substituents
Authors of publication	Ayham Tohmé; Guillaume Grelaud; Gilles Argouarch; Thierry Roisnel; Arnaud Bondon; Frédéric Paul
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	8993 - 9004
a	12.278 ± 0.0004 Å
b	21.9742 ± 0.001 Å
c	16.8487 ± 0.0007 Å
α	90°
β	103.994 ± 0.002°
γ	90°
Cell volume	4410.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0721
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
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
179459 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/56.	4335624.cif
101559	2014-02-14	cif/ Adding structures of 4335624 via cif-deposit CGI script.	4335624.cif