Crystallography Open Database

Information card for entry 4334546

Preview

Coordinates	4334546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H69 Fe2 N4 P4
Calculated formula	C60 H69 Fe2 N4 P4
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)[P](NC(C)C)(c1ccccc1)c1ccccc1
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	13.2161 ± 0.0004 Å
b	14.6236 ± 0.0004 Å
c	28.4166 ± 0.0007 Å
α	90°
β	95.398 ± 0.001°
γ	90°
Cell volume	5467.6 ± 0.3 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for all reflections	0.0932
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	0.9998
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.	4334546.cif
100413	2014-02-06	cif/ Adding structures of 4334546 via cif-deposit CGI script.	4334546.cif