Crystallography Open Database

Information card for entry 7159367

Preview

Coordinates	7159367.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1R,2R)-N,N?-Bis(salicylidene)-1,2-cyclohexanediaminoiron(III) chloride
Formula	C20 H20 Cl Fe N2 O2
Calculated formula	C20 H20 Cl Fe N2 O2
Title of publication	Development and mechanistic investigation of the dehydrogenation of alcohols with an iron(III) salen catalyst.
Authors of publication	Hansen, Nicolai S. B.; Monda, Fabrizio; Bro, Frederik Simonsen; Liu, Xiyue; Ahlquist, Mårten S G; Madsen, Robert
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	23
Pages of publication	4794 - 4800
a	8.6369 ± 0.0001 Å
b	15.1727 ± 0.0002 Å
c	13.7486 ± 0.0002 Å
α	90°
β	92.342 ± 0.001°
γ	90°
Cell volume	1800.18 ± 0.04 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0279
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0682
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284973 (current)	2023-07-05	cif/ Updating files of 7159367 Original log message: Adding full bibliography for 7159367.cif.	7159367.cif
283982	2023-05-24	cif/ Adding structures of 7159367 via cif-deposit CGI script.	7159367.cif