Crystallography Open Database

Information card for entry 1518672

Preview

Coordinates	1518672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 Cl5 F6 N5 O P2 Ru
Calculated formula	C27 H24 Cl5 F6 N5 O P2 Ru
SMILES	[Ru]123(Cl)([n]4ccccc4P(=O)(c4[n]1cccc4)c1[n]2cccc1)[n]1c(c2[n]3cccc2)cccc1.ClCCl.ClCCl.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Rapid water oxidation electrocatalysis by a ruthenium complex of the tripodal ligand tris(2-pyridyl)phosphine oxide
Authors of publication	Walden, Andrew G.; Miller, Alexander J. M.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	4
Pages of publication	2405
a	11.1445 ± 0.0001 Å
b	12.0548 ± 0.0001 Å
c	14.8726 ± 0.0002 Å
α	67.197 ± 0.006°
β	84.942 ± 0.006°
γ	67.025 ± 0.006°
Cell volume	1691.09 ± 0.12 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518672.cif
134902	2015-04-06	cif/ Updating files of 1518672 Original log message: Adding full bibliography for 1518672.cif.	1518672.cif
131174	2015-02-05	cif/ Adding structures of 1518672 via cif-deposit CGI script.	1518672.cif