Crystallography Open Database

Information card for entry 4328613

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Structure parameters

Formula	C33 H32 F12 N6 P2 Ru
Calculated formula	C33 H32 F12 N6 P2 Ru
SMILES	c1cccc2c3cccc4c5cccc[n]5[Ru]([n]12)([n]34)([n]1ccc(cc1)C)([n]1ccc(cc1)C)[n]1ccc(cc1)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Water Oxidation Catalysis: Influence of Anionic Ligands upon the Redox Properties and Catalytic Performance of Mononuclear Ruthenium Complexes
Authors of publication	Lianpeng Tong; Ying Wang; Lele Duan; Yunhua Xu; Xiao Cheng; Andreas Fischer; Mårten S. G. Ahlquist; Licheng Sun
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	3388 - 3398
a	14.0076 ± 0.0014 Å
b	19.784 ± 0.003 Å
c	13.5054 ± 0.0011 Å
α	90°
β	101.369 ± 0.007°
γ	90°
Cell volume	3669.3 ± 0.7 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.105
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4328613.cif
179389	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/86.	4328613.cif
77607	2013-03-29	cif/ Adding structures of 4328613 via cif-deposit CGI script.	4328613.cif