Crystallography Open Database

Information card for entry 7116599

Preview

Coordinates	7116599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20 Cl N4 O8 Ru
Calculated formula	C24 H20 Cl N4 O8 Ru
SMILES	[Ru]123([n]4c(cccc4C(=O)O1)c1[n]2c(ccc1)C(=O)O3)([n]1ccc(cc1)C)[n]1ccc(cc1)C.Cl(=O)(=O)(=O)[O-]
Title of publication	Mechanism of water oxidation by [Ru(bda)(L)2]: the return of the 'blue dimer'
Authors of publication	Javier J. Concepcion; Diane K. Zhong; David J. Szalda; James T. Muckerman; Etsuko Fujita
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	4105
a	10.0833 ± 0.0002 Å
b	9.8576 ± 0.0002 Å
c	12.7262 ± 0.0003 Å
α	90°
β	95.327 ± 0.001°
γ	90°
Cell volume	1259.48 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0614
Weighted residual factors for all reflections included in the refinement	0.0649
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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