Crystallography Open Database

Information card for entry 7226522

Preview

Coordinates	7226522.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	utksc03
Formula	C25 H30 Fe N2 O3
Calculated formula	C25 H30 Fe N2 O3
SMILES	[Fe]1234(C#[O])(C#[O])(=C5N(C=CN5c5cc(cc(c5[O])C(C)(C)C)C(C)(C)C)C)[cH]5[cH]4[cH]3[cH]2[cH]15
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	10.8596 ± 0.0011 Å
b	8.8254 ± 0.0009 Å
c	23.959 ± 0.003 Å
α	90°
β	101.211 ± 0.002°
γ	90°
Cell volume	2252.4 ± 0.4 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 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	0.0656
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	7226522.cif