Crystallography Open Database

Information card for entry 4070655

Preview

Coordinates	4070655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H48 Cl Fe N4
Calculated formula	C38 H48 Cl Fe N4
SMILES	[Fe]12(Cl)([N](=C(C)c3[n]1c(ccc3)C(=[N]2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)[n]1ccccc1
Title of publication	Synthesis of Bis(imino)pyridine Iron Di- and Monoalkyl Complexes: Stability Differences between FeCH2SiMe3and FeCH2CMe3Derivatives
Authors of publication	Fernández, Ignacio; Trovitch, Ryan J.; Lobkovsky, Emil; Chirik, Paul J.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	1
Pages of publication	109
a	8.9994 ± 0.0005 Å
b	14.7098 ± 0.0009 Å
c	17.5144 ± 0.0011 Å
α	87.111 ± 0.003°
β	83.529 ± 0.004°
γ	76.58 ± 0.003°
Cell volume	2240.2 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0711
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1427
Weighted residual factors for all reflections included in the refinement	0.1502
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
178595 (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 4/07/06.	4070655.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070655.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070655.cif
42623	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070655 via cif-deposit CGI script.	4070655.cif