Crystallography Open Database

Information card for entry 4106195

Preview

Coordinates	4106195.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[SiPipr2SAd]FeCl
Formula	C40 H55 Cl Fe P2 S Si
Calculated formula	C40 H55 Cl Fe P2 S Si
SMILES	[Fe]123([S](C45CC6CC(C5)CC(C4)C6)c4c([Si]1(c1ccccc1[P]3(C(C)C)C(C)C)c1c([P]2(C(C)C)C(C)C)cccc1)cccc4)Cl
Title of publication	Dinitrogen Complexes of Sulfur-Ligated Iron
Authors of publication	Ayumi Takaoka; Neal P. Mankad; Jonas C. Peters
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	8440 - 8443
a	15.5224 ± 0.0006 Å
b	14.0036 ± 0.0005 Å
c	17.1234 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3722.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
178807 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/61.	4106195.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106195.cif
52993	2012-04-17	cif/ Adding structures of 4106195 via cif-deposit CGI script.	4106195.cif