Crystallography Open Database

Information card for entry 7116349

Preview

Coordinates	7116349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H51 Fe O2 P3
Calculated formula	C50 H51 Fe O2 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#CP(=O)(c1ccccc1)c1ccccc1.O
Title of publication	Easy and quantitative access to Fe(II) and Fe(III) di(aryl)alkynylphosphine oxides featuring [Fe(dppe)Cp*] endgroups: terminal P[double bond, length as m-dash]O functionality blocks the dimerisation of the Fe(III) derivatives
Authors of publication	Ayham Tohme; Charles T. Hagen; Stephanie Essafi (nee Labouille); Arnaud Bondon; Thierry Roisnel; Duncan Carmichael; Frederic Paul
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	1316
a	10.6741 ± 0.0006 Å
b	22.0513 ± 0.0016 Å
c	18.8153 ± 0.001 Å
α	90°
β	104.313 ± 0.003°
γ	90°
Cell volume	4291.2 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0671
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
180277 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/63.	7116349.cif
129596	2015-01-13	cif/ Adding structures of 7116348, 7116349, 7116350, 7116351 via cif-deposit CGI script.	7116349.cif