Crystallography Open Database

Information card for entry 4070868

Preview

Coordinates	4070868.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H63 Fe N3 O2
Calculated formula	C50 H63 Fe N3 O2
SMILES	[Fe]12([O]=C(c3ccccc3)c3ccccc3)[N](=C(c3[n]1c(C(=[N]2c1c(cccc1C(C)C)C(C)C)C)ccc3)C)c1c(cccc1C(C)C)C(C)C.O(CC)CC
Title of publication	Functional Group Tolerance and Substrate Scope in Bis(imino)pyridine Iron Catalyzed Alkene Hydrogenation
Authors of publication	Trovitch, Ryan J.; Lobkovsky, Emil; Bill, Eckhard; Chirik, Paul J.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	7
Pages of publication	1470
a	19.8999 ± 0.0012 Å
b	11.9582 ± 0.0007 Å
c	20.2828 ± 0.0012 Å
α	90°
β	114.655 ± 0.002°
γ	90°
Cell volume	4386.6 ± 0.5 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/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0956
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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
178597 (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 4/07/08.	4070868.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070868.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070868.cif
42806	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070868 via cif-deposit CGI script.	4070868.cif