Crystallography Open Database

Information card for entry 7708402

Preview

Coordinates	7708402.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H47 Co2 N2 O17
Calculated formula	C33 H47 Co2 N2 O17
SMILES	[Co]12345[O](CC([N]5=Cc1c(O4)c(OC)ccc1)(C[OH]4)CO)[Co]467(Oc4c(OC)cccc4C=[O]6)[O]1CC([N]3=Cc1c(O2)c(OC)ccc1)(C[OH]7)CO.O.O.OC.O
Title of publication	Facile water oxidation by dinuclear mixed-valence CoIII/CoII complexes: the role of coordinated water
Authors of publication	Dey, Atanu; Guha, Anku; Kumar, Vierandra; Bawari, Sumit; Narayanan, Tharangattu N.; Chandrasekhar, Vadapalli
Journal of publication	Dalton Transactions
Year of publication	2021
a	8.8633 ± 0.0003 Å
b	10.178 ± 0.0003 Å
c	19.7854 ± 0.0006 Å
α	99.539 ± 0.002°
β	91.887 ± 0.002°
γ	92.049 ± 0.002°
Cell volume	1757.68 ± 0.1 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1132
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
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
269276 (current)	2021-09-24	cif/ Adding structures of 7708401, 7708402 via cif-deposit CGI script.	7708402.cif