Crystallography Open Database

Information card for entry 4513979

Preview

Coordinates	4513979.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H71 Cu Fe N2 O3 Si2
Calculated formula	C51 H71 Cu Fe N2 O3 Si2
SMILES	[Cu]12([H][Fe]23456([C]7([Si](C)(C)C)[C]6(=O)[C]3(=[C]24[C]5=7CCCC2)[Si](C)(C)C)(C#[O])C1=O)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1(ccccc1)C
Title of publication	Cooperative Iron‒Oxygen‒Copper Catalysis in the Reduction of Benzaldehyde under Water-Gas Shift Reaction Conditions
Authors of publication	Chakraborty, Arundhoti; Kinney, R. Garrison; Krause, Jeanette A.; Guan, Hairong
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	11
Pages of publication	7855
a	10.7287 ± 0.0003 Å
b	11.7933 ± 0.0003 Å
c	20.5611 ± 0.0006 Å
α	100.143 ± 0.001°
β	97.14 ± 0.001°
γ	93.382 ± 0.001°
Cell volume	2532.29 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1133
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1579
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
188907 (current)	2016-12-05	cif/ Updating files of 4513979, 4513980 Original log message: Adding full bibliography for 4513979--4513980.cif.	4513979.cif
187481	2016-10-22	cif/ Adding structures of 4513979, 4513980 via cif-deposit CGI script.	4513979.cif