Crystallography Open Database

Information card for entry 7226521

Preview

Coordinates	7226521.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	utksc01
Formula	C14 H17 Cl2 Fe I N2 O3
Calculated formula	C14 H17 Cl2 Fe I N2 O3
SMILES	[I-].[Fe]1234(C#[O])(C#[O])(=C5N(C=CN5CCO)C)[cH]5[cH]1[cH]2[cH]3[cH]45.C(Cl)Cl
Title of publication	Iron piano-stool complexes containing NHC ligands outfitted with pendent arms: synthesis, characterization, and screening for catalytic transfer hydrogenation
Authors of publication	Das, Parthapratim; Elder, Thomas J.; Brennessel, William W.; Chmely, Stephen C.
Journal of publication	RSC Adv.
Year of publication	2016
a	29.269 ± 0.004 Å
b	38.689 ± 0.005 Å
c	6.4704 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	7327 ± 1.7 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	7
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
186506 (current)	2016-09-10	cif/ Adding structures of 7226521, 7226522 via cif-deposit CGI script.	7226521.cif