Crystallography Open Database

Information card for entry 4348983

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Structure parameters

Formula	C35 H49 F6 N5 O2 P2 Ru
Calculated formula	C35 H49 F6 N5 O2 P2 Ru
SMILES	[Ru]123456([P]78CN9CN(C7)CN(C8)C9)(Oc7n(nc(c7C(=[O]1)C1CCCCC1)C)c1ccccc1)[c]1([c]2([c]3([c]4([c]5([c]61C)C)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	10.8982 ± 0.0015 Å
b	16.9459 ± 0.001 Å
c	20.762 ± 0.003 Å
α	90°
β	103.73 ± 0.009°
γ	90°
Cell volume	3724.8 ± 0.8 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	0.0768
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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.	4348983.cif
233526	2019-11-23	cif/ Adding structures of 4348983 via cif-deposit CGI script.	4348983.cif