Crystallography Open Database

Information card for entry 4089119

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Coordinates	4089119.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H26 Co4 O16
Calculated formula	C36 H26 Co4 O16
SMILES	C([c]12[c]3([C@@H]([C@H]([c]45[c]6(COC)[Co]4(C#[O])(C#[O])(C#[O])[Co]56(C#[O])(C#[O])C#[O])c4ccc(cc4)OC)c4ccc(cc4)OC)[Co]1(C#[O])(C#[O])(C#[O])[Co]23(C#[O])(C#[O])C#[O])OC.C([c]12[c]3([C@H]([C@@H]([c]45[c]6(COC)[Co]4(C#[O])(C#[O])(C#[O])[Co]56(C#[O])(C#[O])C#[O])c4ccc(cc4)OC)c4ccc(cc4)OC)[Co]1(C#[O])(C#[O])(C#[O])[Co]23(C#[O])(C#[O])C#[O])OC
Title of publication	Acquiring a Prognostic Power in Co2(CO)6-Mediated, Cobaltocene-Induced Radical Dimerizations of Propargyl Triflates
Authors of publication	Melikyan, Gagik G.; Davis, Ryan; Anker, Bryan; Meron, Deborah; Duncan, Kellyanne
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	24
Pages of publication	4060
a	9.8869 ± 0.0008 Å
b	10.4556 ± 0.0009 Å
c	18.6581 ± 0.0016 Å
α	91.497 ± 0.003°
β	92.835 ± 0.003°
γ	90.706 ± 0.003°
Cell volume	1925.6 ± 0.3 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	0.048
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0731
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
237998 (current)	2019-11-24	cif/ Adding structures of 4089119 via cif-deposit CGI script.	4089119.cif