Crystallography Open Database

Information card for entry 1513605

Preview

Coordinates	1513605.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C268 H204 Cl4 F96 N48 P16 Ru8
Calculated formula	C268 H204 Cl4 F96 N48 P16 Ru8
SMILES	[Ru]1234([Cl][Ru]567([n]8n4c(c4[n]3cccc4)cc8c3[n]5cccc3)[n]3ccccc3c3[n]6c(cc(c3)c3ccc(cc3)C[n+]3ccccc3)c3[n]7cccc3)[n]3ccccc3c3[n]1c(cc(c3)c1ccc(cc1)C[n+]1ccccc1)c1[n]2cccc1.[Ru]1234([Cl][Ru]567([n]8n4c(c4[n]3cccc4)cc8c3[n]5cccc3)[n]3c(c4[n]6c(c5[n]7cccc5)cc(c4)c4ccc(cc4)C[n+]4ccccc4)cccc3)[n]3ccccc3c3[n]1c(cc(c3)c1ccc(cc1)C[n+]1ccccc1)c1[n]2cccc1.[Ru]1234([Cl][Ru]567([n]8n4c(c4[n]3cccc4)cc8c3[n]5cccc3)[n]3ccccc3c3[n]6c(cc(c3)c3ccc(cc3)C[n+]3ccccc3)c3[n]7cccc3)[n]3ccccc3c3[n]1c(cc(c3)c1ccc(cc1)C[n+]1ccccc1)c1[n]2cccc1.[Ru]1234([Cl][Ru]567([n]8n4c(c4[n]3cccc4)cc8c3[n]5cccc3)[n]3ccccc3c3[n]6c(cc(c3)c3ccc(cc3)C[n+]3ccccc3)c3[n]7cccc3)[n]3ccccc3c3[n]1c(cc(c3)c1ccc(cc1)C[n+]1ccccc1)c1[n]2cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
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	26.0256 ± 0.0014 Å
b	52.12 ± 0.003 Å
c	28.8286 ± 0.0014 Å
α	90°
β	91.92 ± 0.002°
γ	90°
Cell volume	39083 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1179
Residual factor for significantly intense reflections	0.0743
Weighted residual factors for significantly intense reflections	0.1663
Weighted residual factors for all reflections included in the refinement	0.1816
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513605.cif
176729	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.	1513605.cif
105083	2014-03-11	cif/ Adding structures of 1513604, 1513605 via cif-deposit CGI script.	1513605.cif