Crystallography Open Database

Information card for entry 7708401

Preview

Coordinates	7708401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H42 Co2 N3 O15.5
Calculated formula	C29 H42 Co2 N3 O15.5
SMILES	[Co]12345[O](CC([N]1=Cc1c(O4)c(OC)ccc1)(C[OH]1)CO)[Co]41([O]2CC([N]5=Cc1c(O3)c(OC)ccc1)(CO)C[OH]4)(OC(=O)C)[OH2].O=CN(C)C.O.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	8.9294 ± 0.0002 Å
b	10.1492 ± 0.0003 Å
c	19.8943 ± 0.0005 Å
α	85.875 ± 0.002°
β	89.344 ± 0.002°
γ	74.882 ± 0.002°
Cell volume	1735.99 ± 0.08 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 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	0.0715
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1841
Weighted residual factors for all reflections included in the refinement	0.191
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7708401.cif
269276	2021-09-24	cif/ Adding structures of 7708401, 7708402 via cif-deposit CGI script.	7708401.cif