Information card for entry 4338013

Structure parameters

• Common name: (benzene)Ru(Q-Me-Me-Me)Cl
• Chemical name: [4-acetyl-1,3-dimethyl-pyrazolon-5-ato](eta6-benzene) ruthenium(II)chloro
• Formula: C13 H15 Cl N2 O2 Ru
• Calculated formula: C13 H15 Cl N2 O2 Ru
• SMILES: [Ru]123456(Oc7n(nc(c7C(C)=[O]6)C)C)(Cl)[cH]6[cH]2[cH]3[cH]5[cH]4[cH]16
• Title of publication: Synthesis, Characterization, and Antitumor Activity of Water-Soluble (Arene)ruthenium(II) Derivatives of 1,3-Dimethyl-4-acylpyrazolon-5-ato Ligands. First Example of Ru(arene)(ligand) Antitumor Species Involving Simultaneous Ru-N7(guanine) Bonding and Ligand Intercalation to DNA.
• Authors of publication: Caruso, Francesco; Monti, Elena; Matthews, Julian; Rossi, Miriam; Gariboldi, Marzia Bruna; Pettinari, Claudio; Pettinari, Riccardo; Marchetti, Fabio
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 3668
• a: 7.8172 ± 0.0016 Å
• b: 17.886 ± 0.004 Å
• c: 9.5912 ± 0.0019 Å
• α: 90°
• β: 97.37 ± 0.03°
• γ: 90°
• Cell volume: 1329.9 ± 0.5 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• 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: 0.0531
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.298
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No