Crystallography Open Database

Information card for entry 4087824

Preview

Coordinates	4087824.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H40 Cl2 Fe N2
Calculated formula	C36 H40 Cl2 Fe N2
SMILES	[Fe]1(Cl)(Cl)[N](c2c(cccc2C(C)C)C(C)C)=C2C(=[N]1c1c(C(C)C)cccc1C(C)C)c1c3c2cccc3ccc1
Title of publication	Iron-Catalyzed Hydrosilylation of Aldehydes and Ketones under Solvent-Free Conditions
Authors of publication	Wekesa, Francis S.; Arias-Ugarte, Renzo; Kong, Lydia; Sumner, Zachary; McGovern, Gregory P.; Findlater, Michael
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	20
Pages of publication	5051
a	27.177 ± 0.004 Å
b	11.8714 ± 0.0019 Å
c	22.42 ± 0.004 Å
α	90°
β	114.091 ± 0.002°
γ	90°
Cell volume	6603.3 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0722
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1368
Weighted residual factors for all reflections included in the refinement	0.152
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
237031 (current)	2019-11-24	cif/ Adding structures of 4087824 via cif-deposit CGI script.	4087824.cif