Crystallography Open Database

Information card for entry 7023400

Preview

Coordinates	7023400.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H46 Cl2 Fe N4 Ru
Calculated formula	C41 H46 Cl2 Fe N4 Ru
SMILES	[Ru](Cl)(Cl)(=Cc1ccccc1)(=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(C)[c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2(N1C)[cH]7[cH]8[cH]9[cH]%102
Title of publication	Synthesis and study of olefin metathesis catalysts supported by redox-switchable diaminocarbene[3]ferrocenophanes.
Authors of publication	Varnado, Jr, C Daniel; Rosen, Evelyn L.; Collins, Mary S.; Lynch, Vincent M.; Bielawski, Christopher W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	36
Pages of publication	13251 - 13264
a	14.5623 ± 0.0009 Å
b	19.3183 ± 0.0012 Å
c	13.9662 ± 0.0008 Å
α	90°
β	112.907 ± 0.001°
γ	90°
Cell volume	3619.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0499
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179939 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/34.	7023400.cif
90520	2013-11-18	cif/ Adding structures of 7023396, 7023397, 7023398, 7023399, 7023400 via cif-deposit CGI script.	7023400.cif