Crystallography Open Database

Information card for entry 4063435

Preview

Coordinates	4063435.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H47 Fe N2 P3
Calculated formula	C27 H47 Fe N2 P3
SMILES	[Fe]12([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[N](=Cc3c1cc(cc3)C(C)(C)C)C=c1n(cccc21)C
Title of publication	Aryl-Containing Pyridine-Imine and Azaallyl Chelates of Iron toward Strong Field Coordination Compounds
Authors of publication	Volpe, Emily C.; Wolczanski, Peter T.; Lobkovsky, Emil B.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	2
Pages of publication	364
a	16.9889 ± 0.0005 Å
b	9.3446 ± 0.0002 Å
c	19.4216 ± 0.0006 Å
α	90°
β	105.431 ± 0.001°
γ	90°
Cell volume	2972.12 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0628
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
178529 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/34.	4063435.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4063435.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4063435.cif
19489	2011-05-11	../uploads/cif-deposit/cod/cif Adding structures of 4063434, 4063435, 4063436 via cif-deposit CGI script.	4063435.cif