Crystallography Open Database

Information card for entry 1547134

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Coordinates	1547134.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Bis-(4,6-dichlorophenolato)-2-methylpyridine)amine)iron(II)-bis-pyridine
Formula	C35.61 H35.61 Cl4 Fe N4 O3.11
Calculated formula	C35.611 H35.611 Cl4 Fe N4 O3.111
Title of publication	Rational design of Fe catalysts for olefin aziridination through DFT-based mechanistic analysis
Authors of publication	Patra, Ranjan; Coin, Guillaume; Castro, Ludovic; Dubourdeaux, Patrick; Clémancey, Martin; Pécaut, Jacques; Lebrun, Colette; Maldivi, Pascale; Latour, Jean-Marc
Journal of publication	Catal. Sci. Technol.
Year of publication	2017
a	27.042 ± 0.003 Å
b	10.5667 ± 0.0009 Å
c	28.273 ± 0.003 Å
α	90°
β	118.213 ± 0.014°
γ	90°
Cell volume	7119.1 ± 1.6 Å³
Cell temperature	149 ± 1 K
Ambient diffraction temperature	149 ± 1 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	0.1563
Residual factor for significantly intense reflections	0.0877
Weighted residual factors for significantly intense reflections	0.2009
Weighted residual factors for all reflections included in the refinement	0.224
Goodness-of-fit parameter for all reflections included in the refinement	0.975
Diffraction radiation probe	x-ray
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
200802 (current)	2017-09-13	cif/ Adding structures of 1547134 via cif-deposit CGI script.	1547134.cif