Crystallography Open Database

Information card for entry 4333998

Preview

Coordinates	4333998.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ru08
Formula	C19 H20 Cl N5 O4 Ru
Calculated formula	C21 H19 Cl N4 O4 Ru
SMILES	[Ru]123(Cl)([n]4c(c5[n]1cccc5)cccc4)[n]1c(c4[n]2cccc4)cccc1C(=O)O3.O.O
Title of publication	Catalytic Water Oxidation by Mononuclear Ru Complexes with an Anionic Ancillary Ligand
Authors of publication	Lianpeng Tong; A. Ken Inge; Lele Duan; Lei Wang; Xiaodong Zou; Licheng Sun
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	2505 - 2518
a	10.3799 ± 0.0004 Å
b	11.1676 ± 0.0004 Å
c	12.2351 ± 0.0005 Å
α	111.08 ± 0.003°
β	91.03 ± 0.003°
γ	110.513 ± 0.003°
Cell volume	1222.51 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0301
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0805
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
179442 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/39.	4333998.cif
99807	2014-02-03	cif/ Adding structures of 4333998 via cif-deposit CGI script.	4333998.cif