Crystallography Open Database

Information card for entry 4348981

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Structure parameters

Formula	C33 H45 F6 N5 O2 P2 Ru
Calculated formula	C33 H45 F6 N5 O2 P2 Ru
SMILES	[Ru]123456([P]78CN9CN(C7)CN(C8)C9)(Oc7n(nc(c7C(=[O]1)C1CCCCC1)C)c1ccccc1)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Synthesis, Structure, and Anticancer Activity of Arene-Ruthenium(II) Complexes with Acylpyrazolones Bearing Aliphatic Groups in the Acyl Moiety.
Authors of publication	Palmucci, Jessica; Marchetti, Fabio; Pettinari, Riccardo; Pettinari, Claudio; Scopelliti, Rosario; Riedel, Tina; Therrien, Bruno; Galindo, Agustin; Dyson, Paul J.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	22
Pages of publication	11770 - 11781
a	10.8566 ± 0.0014 Å
b	22.3 ± 0.004 Å
c	15.524 ± 0.003 Å
α	90°
β	107.607 ± 0.01°
γ	90°
Cell volume	3582.3 ± 1.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0518
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4348981.cif
233524	2019-11-23	cif/ Adding structures of 4348981 via cif-deposit CGI script.	4348981.cif