Crystallography Open Database

Information card for entry 1513604

Preview

Coordinates	1513604.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 Cl3 N6 O6 Ru
Calculated formula	C27 H22 Cl3 N6 O6 Ru
SMILES	c1[n]2[Ru]3(Cl)(Cl)([n]4c(c2ccc1)cc(cc4c1[n]3cccc1)c1ccc(cc1)C[n+]1ccccc1)Cl.O=N(=O)[O-].O=N(=O)O
Title of publication	Characterization and performance of electrostatically adsorbed Ru‒Hbpp water oxidation catalysts
Authors of publication	Aguiló, Joan; Francàs, Laia; Liu, Hai Jie; Bofill, Roger; García-Antón, Jordi; Benet-Buchholz, Jordi; Llobet, Antoni; Escriche, Lluís; Sala, Xavier
Journal of publication	Catalysis Science & Technology
Year of publication	2014
Journal volume	4
Journal issue	1
Pages of publication	190
a	19.3405 ± 0.0008 Å
b	11.3692 ± 0.0003 Å
c	25.8709 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5688.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0752
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
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.	1513604.cif
105083	2014-03-11	cif/ Adding structures of 1513604, 1513605 via cif-deposit CGI script.	1513604.cif