Crystallography Open Database

Information card for entry 4334549

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Coordinates	4334549.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H66 Fe2 N4 P3
Calculated formula	C55 H66 Fe2 N4 P3
SMILES	[Fe]123([Fe](N(C(C)C)[P]1(c1ccccc1)c1ccccc1)(N(C(C)C)[P]2(c1ccccc1)c1ccccc1)N(C(C)C)[P]3(c1ccccc1)c1ccccc1)=NC12CC3CC(CC(C1)C3)C2
Title of publication	Metal-Metal Interactions in C3-Symmetric Diiron Imido Complexes Linked by Phosphinoamide Ligands
Authors of publication	Subramaniam Kuppuswamy; Tamara M. Powers; Bruce M. Johnson; Mark W. Bezpalko; Carl K. Brozek; Bruce M. Foxman; Louise A. Berben; Christine M. Thomas
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4802 - 4811
a	11.4641 ± 0.0006 Å
b	20.213 ± 0.001 Å
c	21.6833 ± 0.0011 Å
α	90°
β	92.914 ± 0.002°
γ	90°
Cell volume	5018 ± 0.4 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.052
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for all reflections	0.0801
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.0801
Goodness-of-fit parameter for all reflections included in the refinement	0.9523
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
179448 (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 4/33/45.	4334549.cif
100416	2014-02-06	cif/ Adding structures of 4334549 via cif-deposit CGI script.	4334549.cif