Crystallography Open Database

Information card for entry 4081571

Preview

Coordinates	4081571.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H44 Fe N2 Si2 U
Calculated formula	C40 H44 Fe N2 Si2 U
SMILES	[U]1(N([Si](C)(C)c2ccccc2)[c]2([cH]3[cH]4[cH]5[cH]62)[Fe]34562789[c]3([cH]2[cH]7[cH]8[cH]93)N1[Si](C)(C)c1ccccc1)(Cc1ccccc1)Cc1ccccc1
Title of publication	Investigation of the Electronic Structure of Mono(1,1′-Diamidoferrocene) Uranium(IV) Complexes
Authors of publication	Duhović, Selma; Oria, Jeremy V.; Odoh, Samuel O.; Schreckenbach, Georg; Batista, Enrique R.; Diaconescu, Paula L.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	20
Pages of publication	6012
a	9.8812 ± 0.0012 Å
b	11.9049 ± 0.0015 Å
c	17.141 ± 0.002 Å
α	69.958 ± 0.001°
β	75.045 ± 0.001°
γ	74.617 ± 0.001°
Cell volume	1795 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0209
Residual factor for significantly intense reflections	0.0188
Weighted residual factors for significantly intense reflections	0.0459
Weighted residual factors for all reflections included in the refinement	0.0467
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
178704 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/15.	4081571.cif
89760	2013-11-10	cif/ Adding structures of 4081570, 4081571 via cif-deposit CGI script.	4081571.cif