Crystallography Open Database

Information card for entry 4078131

Preview

Coordinates	4078131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H46 Fe2 N2 S Si
Calculated formula	C30 H46 Fe2 N2 S Si
SMILES	[Fe]1234567([Fe]89%10%11%12([S]1c1ccccc1[Si](C)(C)C)([c]1([c]8([c]%11([c]%12([c]91C)C)C)C)C)[N]5=[N]7%10C)[c]1([c]2([c]3([c]6([c]41C)C)C)C)C
Title of publication	Synthesis of Sulfur- and Nitrogen-Bridged Diiron Complexes and Catalytic Behavior toward Hydrazines
Authors of publication	Yuki, Masahiro; Miyake, Yoshihiro; Nishibayashi, Yoshiaki
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	8
Pages of publication	2953
a	11.1305 ± 0.0004 Å
b	18.4097 ± 0.0006 Å
c	15.4573 ± 0.0005 Å
α	90°
β	103.257 ± 0.001°
γ	90°
Cell volume	3082.94 ± 0.18 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178670 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/81.	4078131.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078131.cif
57721	2012-05-18	cif/ Adding structures of 4078130, 4078131, 4078132, 4078133, 4078134, 4078135 via cif-deposit CGI script.	4078131.cif