Crystallography Open Database

Information card for entry 4348994

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Structure parameters

Formula	C37 H49 F6 N5 O2 P2 Ru
Calculated formula	C37 H49 F6 N5 O2 P2 Ru
SMILES	c1ccccc1n1c2c(C(C34CC5CC(C3)CC(C4)C5)=[O][Ru]34567([c]8([cH]7[cH]6[c]5([cH]4[cH]38)C)C(C)C)(O2)[P]23CN4CN(C2)CN(C3)C4)c(n1)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	11.2962 ± 0.0017 Å
b	13.897 ± 0.003 Å
c	13.952 ± 0.004 Å
α	90.99 ± 0.02°
β	107.747 ± 0.018°
γ	109.882 ± 0.014°
Cell volume	1943.7 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2552
Residual factor for significantly intense reflections	0.0866
Weighted residual factors for significantly intense reflections	0.1376
Weighted residual factors for all reflections included in the refinement	0.1935
Goodness-of-fit parameter for all reflections included in the refinement	0.778
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.	4348994.cif
233534	2019-11-23	cif/ Adding structures of 4348994 via cif-deposit CGI script.	4348994.cif