Crystallography Open Database

Information card for entry 1545881

Preview

Coordinates	1545881.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H14 Co2 O6
Calculated formula	C24 H14 Co2 O6
SMILES	[Co]12([C]3([Co]1([C]2=3C(=C)c1ccccc1)(C#[O])(C#[O])C#[O])C(=C)c1ccccc1)(C#[O])(C#[O])C#[O]
Title of publication	Synthesis of Ene-yne-enes by Nickel-Catalyzed Double SN2’ substitution of 1,6-Dichlorohexa-2,4-diyne
Authors of publication	Wang, Gongbao; Lindeboom, Erik-Jan; Heerewaarden, Chris van; Minnaard, Adriaan J.
Journal of publication	Catal. Sci. Technol.
Year of publication	2017
a	8.4376 ± 0.0011 Å
b	10.1022 ± 0.0012 Å
c	13.0614 ± 0.0015 Å
α	98.593 ± 0.004°
β	92.973 ± 0.004°
γ	100.142 ± 0.004°
Cell volume	1080.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.019
Residual factor for significantly intense reflections	0.0178
Weighted residual factors for significantly intense reflections	0.0469
Weighted residual factors for all reflections included in the refinement	0.0478
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
195793 (current)	2017-04-27	cif/ Adding structures of 1545881 via cif-deposit CGI script.	1545881.cif