Crystallography Open Database

Information card for entry 4334801

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Coordinates	4334801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H40 Fe N2 P2 Ru
Calculated formula	C46 H40 Fe N2 P2 Ru
SMILES	[Ru]12([Fe]3456789%10([c]%11([cH]5[cH]6[cH]3[cH]4%11)N2)[c]2([cH]9[cH]%10[cH]7[cH]82)N1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Characterization of an Iron-Ruthenium Interaction in a Ferrocene Diamide Complex
Authors of publication	Aaron G. Green; Matthew D. Kiesz; Jeremy V. Oria; Andrew G. Elliott; Andrew K. Buechler; Johannes Hohenberger; Karsten Meyer; Jeffrey I. Zink; Paula L. Diaconescu
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	5603 - 5610
a	11.1122 ± 0.0017 Å
b	19.886 ± 0.003 Å
c	20.054 ± 0.003 Å
α	80.89 ± 0.002°
β	76.215 ± 0.002°
γ	78.924 ± 0.002°
Cell volume	4194.1 ± 1.1 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	0.056
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1231
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
179451 (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 4/33/48.	4334801.cif
100675	2014-02-06	cif/ Adding structures of 4334801 via cif-deposit CGI script.	4334801.cif