Crystallography Open Database

Information card for entry 4074969

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Coordinates	4074969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H39 Cl3 F12 Fe N3
Calculated formula	C39 H27 Cl3 F12 Fe N3
Title of publication	High-Temperature Catalysts for the Production of α-Olefins Based on Iron(II) and Iron(III) Tridentate Bis(imino)pyridine Complexes with Double Pattern of Substitution: ortho-Methyl plusmeta-Aryl†
Authors of publication	Ionkin, Alex S.; Marshall, William J.; Adelman, Douglas J.; Fones, Barbara Bobik; Fish, Brian M.; Schiffhauer, Matthew F.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	12
Pages of publication	2978
a	16 ± 0.002 Å
b	19.31 ± 0.003 Å
c	16.689 ± 0.003 Å
α	90°
β	90.168 ± 0.003°
γ	90°
Cell volume	5156.2 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1717
Residual factor for significantly intense reflections	0.084
Weighted residual factors for significantly intense reflections	0.2231
Weighted residual factors for all reflections included in the refinement	0.261
Goodness-of-fit parameter for all reflections included in the refinement	0.897
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
178638 (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 4/07/49.	4074969.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074969.cif
48993	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4074965, 4074966, 4074967, 4074968, 4074969, 4074970, 4074971 via cif-deposit CGI script.	4074969.cif