Crystallography Open Database

Information card for entry 4106196

Preview

Coordinates	4106196.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[SiPipr2SAd]FeN2BArF
Formula	C72 H67 B Cl F24 Fe N2 P2 S Si
Calculated formula	C72 H63 B F24 Fe N2 P2 S Si
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	16.5522 ± 0.0007 Å
b	15.7697 ± 0.0006 Å
c	28.0672 ± 0.0011 Å
α	90°
β	102.447 ± 0.002°
γ	90°
Cell volume	7154 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	10
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	0.0835
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1339
Weighted residual factors for all reflections included in the refinement	0.1503
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4106196.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106196.cif
52994	2012-04-17	cif/ Adding structures of 4106196 via cif-deposit CGI script.	4106196.cif