Crystallography Open Database

Information card for entry 7116351

Preview

Coordinates	7116351.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H53 Fe O P3
Calculated formula	C52 H53 Fe O P3
SMILES	[Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)C#CP(=O)(c1ccccc1C)c1ccccc1C
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	42.0668 ± 0.001 Å
b	8.5013 ± 0.0002 Å
c	25.591 ± 0.0006 Å
α	90°
β	111.301 ± 0.001°
γ	90°
Cell volume	8526.7 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	7116351.cif
129596	2015-01-13	cif/ Adding structures of 7116348, 7116349, 7116350, 7116351 via cif-deposit CGI script.	7116351.cif