Crystallography Open Database

Information card for entry 4514016

Preview

Coordinates	4514016.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H56 Cu2 N10
Calculated formula	C46 H56 Cu2 N10
SMILES	C1(N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Cu]1[n]2cncn2[Cu](=C2N(CCN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)[n]2cncn12
Title of publication	Neutral Dinuclear Copper(I)-NHC Complexes: Synthesis and Application in the Hydrosilylation of Ketones
Authors of publication	Trose, Michael; Lazreg, Faïma; Chang, Tao; Nahra, Fady; Cordes, David B.; Slawin, Alexandra M. Z.; Cazin, Catherine S. J.
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	1
Pages of publication	238
a	11.3017 ± 0.0015 Å
b	13.5088 ± 0.0015 Å
c	14.966 ± 0.002 Å
α	90°
β	108.686 ± 0.004°
γ	90°
Cell volume	2164.5 ± 0.5 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0422
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0766
Weighted residual factors for all reflections included in the refinement	0.0816
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
191231 (current)	2017-02-03	cif/ Adding structures of 4514016 via cif-deposit CGI script.	4514016.cif