Crystallography Open Database

Information card for entry 4334446

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Structure parameters

Formula	C36 H38 Cl F6 N8 O11 P Ru2
Calculated formula	C36 H38 Cl F6 N8 O11 P Ru2
SMILES	[Ru]1234([Cl][Ru]567(OC(=O)c8[n]5[n]4c(cc8)C(=O)O1)[n]1ccccc1c1[n]6c(ccc1)c1[n]7cccc1)[n]1ccccc1c1[n]2c(ccc1)c1[n]3cccc1.[P](F)(F)(F)(F)(F)[F-].O.O.O.O.O.O.O
Title of publication	New Dinuclear Ruthenium Complexes: Structure and Oxidative Catalysis
Authors of publication	Carlo Di Giovanni; Lydia Vaquer; Xavier Sala; Jordi Benet-Buchholz; Antoni Llobet
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4335 - 4345
a	13.292 ± 0.011 Å
b	13.351 ± 0.013 Å
c	14.855 ± 0.014 Å
α	72.08 ± 0.02°
β	68.04 ± 0.02°
γ	60.72 ± 0.02°
Cell volume	2107 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0936
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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.	4334446.cif
179447	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 4/33/44.	4334446.cif
100273	2014-02-04	cif/ Adding structures of 4334446 via cif-deposit CGI script.	4334446.cif