Crystallography Open Database

Information card for entry 4087823

Preview

Coordinates	4087823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H60 Fe N2
Calculated formula	C48 H60 Fe N2
SMILES	[Fe]123456([N](=C7C(=[N]1c1c(cccc1C(C)C)C(C)C)c1c8c7cccc8ccc1)c1c(cccc1C(C)C)C(C)C)[c]1([cH]2[cH]3[cH]4[cH]5[cH]61)C.CCCCC
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	14.3487 ± 0.0019 Å
b	12.2658 ± 0.0016 Å
c	23.416 ± 0.003 Å
α	90°
β	98.779 ± 0.001°
γ	90°
Cell volume	4072.9 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0875
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
237029 (current)	2019-11-24	cif/ Adding structures of 4087823 via cif-deposit CGI script.	4087823.cif