Crystallography Open Database

Information card for entry 4111941

4111940 << 4111941 >> 4111942

Preview

Coordinates	4111941.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H66 Cl Fe Li N3 O3
Calculated formula	C45 H66 Cl Fe Li N3 O3
SMILES	[Fe]12([Cl][Li]([O]3CCCC3)([O]3CCCC3)[O]3CCCC3)[N](=C(C)c3[n]1c(ccc3)C(=C)N2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Metal versus Ligand Alkylation in the Reactivity of the (Bis-iminopyridinato)Fe Catalyst
Authors of publication	Jennifer Scott; Sandro Gambarotta; Ilia Korobkov; Peter H. M. Budzelaar
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	13019 - 13029
a	11.574 ± 0.003 Å
b	18.331 ± 0.005 Å
c	21.787 ± 0.005 Å
α	90°
β	96.094 ± 0.005°
γ	90°
Cell volume	4596 ± 2 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208 ± 2 K
Number of distinct elements	7
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	0.1129
Residual factor for significantly intense reflections	0.0783
Weighted residual factors for significantly intense reflections	0.154
Weighted residual factors for all reflections included in the refinement	0.1686
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
178890 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/19.	4111941.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111941.cif
63556	2012-08-03	cif/ Adding structures of 4111941 via cif-deposit CGI script.	4111941.cif