Crystallography Open Database

Information card for entry 4334547

Preview

Coordinates	4334547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H60 Fe2 N3 P4
Calculated formula	C48 H60 Fe2 N3 P4
SMILES	c1(ccccc1)[P]12(c3ccccc3)N(C(C)C)[Fe]34562[Fe]1([P](C)(C)C)([P]5(c1ccccc1)(c1ccccc1)N3C(C)C)[P]6(c1ccccc1)(c1ccccc1)N4C(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	16.1581 ± 0.0008 Å
b	16.1581 ± 0.0008 Å
c	23.4646 ± 0.0013 Å
α	90°
β	90°
γ	120°
Cell volume	5305.5 ± 0.5 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	165
Hermann-Mauguin space group symbol	P -3 c 1
Hall space group symbol	-P 3 2"c
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for all reflections	0.0773
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0773
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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.	4334547.cif
100414	2014-02-06	cif/ Adding structures of 4334547 via cif-deposit CGI script.	4334547.cif