Crystallography Open Database

Information card for entry 4333997

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Structure parameters

Common name	Ru09
Formula	C21 H19 F6 N4 O4 P Ru
Calculated formula	C21 H19 F6 N4 O4 P Ru
SMILES	[Ru]123([n]4ccccc4c4cccc[n]14)([n]1c(cccc1c1cccc[n]21)C(=O)O3)[OH2].[P](F)(F)(F)(F)(F)[F-].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	12.25512 ± 0.00012 Å
b	8.46996 ± 0.00008 Å
c	23.8036 ± 0.0003 Å
α	90°
β	102.136 ± 0.001°
γ	90°
Cell volume	2415.6 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0429
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4333997.cif
179442	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.	4333997.cif
99806	2014-02-03	cif/ Adding structures of 4333997 via cif-deposit CGI script.	4333997.cif