Crystallography Open Database

Information card for entry 4105167

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Structure parameters

Formula	C44 H31 F16 N10 O3 P2 Ru2 S
Calculated formula	C44 H31 F16 N10 O3 P2 Ru2 S
SMILES	c1cccc2c3cccc4[n]3[Ru]35([n]12)([n]1c4cccc1)[n]1ccccc1c1n3[n]2c(c1)c1[n](cccc1)[Ru]132([n]2ccccc2c2cccc([n]12)c1[n]3cccc1)OS(=[O]5)(=O)C(F)(F)F.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	The Ru-Hbpp Water Oxidation Catalyst
Authors of publication	Fernando Bozoglian; Sophie Romain; Mehmed Z. Ertem; Tanya K. Todorova; Cristina Sens; Joaquim Mola; Montserrat Rodríguez; Isabel Romero; Jordi Benet-Buchholz; Xavier Fontrodona; Christopher J. Cramer; Laura Gagliardi; Antoni Llobet
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	15176 - 15187
a	9.327 ± 0.003 Å
b	15.377 ± 0.005 Å
c	35.421 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	5080 ± 3 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	8
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.2306
Residual factor for significantly intense reflections	0.1037
Weighted residual factors for significantly intense reflections	0.241
Weighted residual factors for all reflections included in the refinement	0.3152
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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