Crystallography Open Database

Information card for entry 4111939

4111938 << 4111939 >> 4111940

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Coordinates	4111939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H66 Fe N3 Si2
Calculated formula	C41 H66 Fe N3 Si2
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	9.8426 ± 0.0012 Å
b	18.821 ± 0.002 Å
c	22.748 ± 0.003 Å
α	90°
β	91.684 ± 0.002°
γ	90°
Cell volume	4212.2 ± 0.9 Å³
Cell temperature	206 ± 2 K
Ambient diffraction temperature	206 ± 2 K
Number of distinct elements	5
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	0.105
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1399
Weighted residual factors for all reflections included in the refinement	0.1552
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4111939.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111939.cif
63554	2012-08-03	cif/ Adding structures of 4111939 via cif-deposit CGI script.	4111939.cif