Crystallography Open Database

Information card for entry 7052722

Preview

Coordinates	7052722.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H41 Fe N S
Calculated formula	C26 H41 Fe N S
SMILES	[Fe]12345678([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C(=S)N(C(C)C)C(C)C)C
Title of publication	A persistent (amino)(ferrocenyl)carbene
Authors of publication	DeHope, Alan; Mendoza-Espinosa, Daniel; Donnadieu, Bruno; Bertrand, Guy
Journal of publication	New Journal of Chemistry
Year of publication	2011
Journal volume	35
Journal issue	10
Pages of publication	2037
a	8.526 ± 0.007 Å
b	34.96 ± 0.03 Å
c	10.44 ± 0.006 Å
α	90°
β	126.26 ± 0.04°
γ	90°
Cell volume	2509 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0381
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.1099
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	0.955
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
180081 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/27.	7052722.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052722.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052722.cif
28137	2011-10-13	../uploads/cif-deposit/cod/cif Adding structures of 7052721, 7052722 via cif-deposit CGI script.	7052722.cif