Crystallography Open Database

Information card for entry 7044649

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Structure parameters

Formula	C36 H38 Co N4 O12 S2
Calculated formula	C36 H38 Co N4 O12 S2
SMILES	[Co](OS(=O)(=O)c1ccc(/N=N/c2c3c(ccc2O)cccc3)cc1)(OS(=O)(=O)c1ccc(/N=N/c2c3c(ccc2O)cccc3)cc1)([OH]C)([OH]C)([OH]C)[OH]C
Title of publication	Electrocatalytic Oxygen Evolution with a Cobalt Complex
Authors of publication	Shi, Hua-Tian; Li, Xiu-Xiu; Wu, Fang-Hui; Yu, Weibin
Journal of publication	Dalton Transactions
Year of publication	2017
a	7.7878 ± 0.0013 Å
b	34.714 ± 0.006 Å
c	7.1082 ± 0.0011 Å
α	90°
β	105.722 ± 0.002°
γ	90°
Cell volume	1849.8 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1048
Residual factor for significantly intense reflections	0.072
Weighted residual factors for significantly intense reflections	0.1857
Weighted residual factors for all reflections included in the refinement	0.2071
Goodness-of-fit parameter for all reflections included in the refinement	0.959
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7044649.cif
202590	2017-11-04	cif/ Adding structures of 7044649 via cif-deposit CGI script.	7044649.cif