Crystallography Open Database

Information card for entry 4088068

Preview

Coordinates	4088068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31.5 H68 Cl4 Co2 N8 O3.5
Calculated formula	C31.5 H68 Cl4 Co2 N8 O3.5
SMILES	[Co]123(Cl)([NH]4CC[NH]2CCC[NH]3CC[NH]1CCC4)C#CC(=C(C)C)C#C[Co]123(Cl)[NH]4CC[NH]1CCC[NH]2CC[NH]3CCC4.[Cl-].[Cl-].OC.OC.OC.OC
Title of publication	Cobalt(III) Bridged by gem-DEE: Facile Access to a New Type of Cross-Conjugated Organometallics
Authors of publication	Natoli, Sean N.; Cook, Timothy D.; Abraham, Tara R.; Kiernicki, John J.; Fanwick, Phillip E.; Ren, Tong
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	21
Pages of publication	5207
a	14.1272 ± 0.0003 Å
b	15.6818 ± 0.0004 Å
c	19.7114 ± 0.0005 Å
α	88.28 ± 0.001°
β	77.085 ± 0.001°
γ	87.828 ± 0.001°
Cell volume	4252.29 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0786
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.139
Weighted residual factors for all reflections included in the refinement	0.1506
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
254024 (current)	2020-07-06	cif/4 Fixing Z values and formulae	4088068.cif
237243	2019-11-24	cif/ Adding structures of 4088068, 4088069, 4088070 via cif-deposit CGI script.	4088068.cif