Crystallography Open Database

Information card for entry 4126325

Preview

Coordinates	4126325.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C102 H130 Co3 N6 Na6 O18
Calculated formula	C102 H130 Co3 N6 Na6 O18
SMILES	[Co]123[N]4c5c([N]63=Cc3c7[O]81[Na]19([O]%102[Na]8([O]29CCCC2)[N]28[Co]9%11[O]%12%13[Na]%14%15([O](c%16c%12c(ccc%16)[C@H]([N]9(c9ccccc89)[Na]89[O]%12%16[Co]%17%18[N]%19c%20c([N]%15%18=Cc%15c%16c([O]([Na]%16%12([O]8%17c8c([C@H]%19[C@@H]2c2c%12[O]%11%14[Na]6%13([O](c%12ccc2)C)[O]2CCCC2)cccc8[O]%16C)([O]2CCCC2)[O]29CCCC2)C)ccc%15)cccc%20)[C@@H]4c2cccc([O]1C)c%102)C)[O]1CCCC1)([O](c7ccc3)C)[O]1CCCC1)cccc5.CCCCCC.CCCCCC.[Co]123[N]4c5c([N]63=Cc3c7[O]81[Na]19([O]%102[Na]8([O]29CCCC2)[N]28[Co]9%11[O]%12%13[Na]%14%15([O](c%16c%12c(ccc%16)[C@@H]([N]9(c9ccccc89)[Na]89[O]%12%16[Co]%17%18[N]%19c%20c([N]%15%18=Cc%15c%16c([O]([Na]%16%12([O]8%17c8c([C@@H]%19[C@H]2c2c%12[O]%11%14[Na]6%13([O](c%12ccc2)C)[O]2CCCC2)cccc8[O]%16C)([O]2CCCC2)[O]29CCCC2)C)ccc%15)cccc%20)[C@H]4c2cccc([O]1C)c%102)C)[O]1CCCC1)([O](c7ccc3)C)[O]1CCCC1)cccc5.CCCCCC.CCCCCC
Title of publication	Ligand and Metal Based Multielectron Redox Chemistry of Cobalt Supported by Tetradentate Schiff Bases.
Authors of publication	Andrez, Julie; Guidal, Valentin; Scopelliti, Rosario; Pécaut, Jacques; Gambarelli, Serge; Mazzanti, Marinella
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	25
Pages of publication	8628 - 8638
a	18.508 ± 0.003 Å
b	29.695 ± 0.005 Å
c	18.979 ± 0.004 Å
α	90°
β	100.017 ± 0.015°
γ	90°
Cell volume	10272 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1759
Residual factor for significantly intense reflections	0.0852
Weighted residual factors for significantly intense reflections	0.1666
Weighted residual factors for all reflections included in the refinement	0.2108
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4126325.cif
199526	2017-08-04	cif/ Adding structures of 4126325 via cif-deposit CGI script.	4126325.cif