Crystallography Open Database

Information card for entry 4031007

Preview

Coordinates	4031007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H12 Co2 O6 S
Calculated formula	C23 H12 Co2 O6 S
SMILES	[Co]12([Co]3([C]41c1sc5c(cccc5)c1C#CCCC=CC[C]23=4)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Ring-Closing Metathesis of Co2(CO)6-Alkyne Complexes for the Synthesis of 11-Membered Dienediynes: Overcoming Thermodynamic Barriers.
Authors of publication	Danilkina, Natalia A.; Lyapunova, Anna G.; Khlebnikov, Alexander F.; Starova, Galina L.; Bräse, Stefan; Balova, Irina A.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	11
Pages of publication	5546 - 5555
a	11.435 ± 0.0005 Å
b	13.7734 ± 0.0004 Å
c	27.2118 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	4285.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
154709 (current)	2015-09-06	cif/ Updating files of 4031007 Original log message: Adding full bibliography for 4031007.cif.	4031007.cif
136926	2015-05-19	cif/ Adding structures of 4031007 via cif-deposit CGI script.	4031007.cif