Crystallography Open Database

Information card for entry 4334548

Preview

Coordinates	4334548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H60 Fe2 N4 P3
Calculated formula	C49 H60 Fe2 N4 P3
SMILES	[Fe]123[Fe]([P](N1C(C)C)(c1ccccc1)c1ccccc1)([P](N2C(C)C)(c1ccccc1)c1ccccc1)([P](N3C(C)C)(c1ccccc1)c1ccccc1)=NC(C)(C)C
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	19.098 ± 0.002 Å
b	21.111 ± 0.003 Å
c	11.5956 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	4675.1 ± 1 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0269
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for all reflections	0.0564
Weighted residual factors for significantly intense reflections	0.0536
Weighted residual factors for all reflections included in the refinement	0.0564
Goodness-of-fit parameter for all reflections included in the refinement	0.9913
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4334548.cif
100415	2014-02-06	cif/ Adding structures of 4334548 via cif-deposit CGI script.	4334548.cif