Information card for entry 7042102

Structure parameters

• Common name: fac,cis-[RuII(CO)3Cl2(MBI)]
• Chemical name: fac,cis-[RuII(CO)3Cl2(N3-MethylBenzImidazole)]
• Formula: C11 H8 Cl2 N2 O3 Ru
• Calculated formula: C11 H8 Cl2 N2 O3 Ru
• SMILES: [O]#C[Ru](C#[O])(Cl)(Cl)([n]1c2c(n(c1)C)cccc2)C#[O]
• Title of publication: {Ru(CO)x}-Core complexes with benzimidazole ligands: synthesis, X-ray structure and evaluation of anticancer activity in vivo.
• Authors of publication: Tamasi, Gabriella; Merlino, Antonello; Scaletti, Federica; Heffeter, Petra; Legin, Anton A.; Jakupec, Michael A.; Berger, Walter; Messori, Luigi; Keppler, Bernhard K.; Cini, Renzo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 9
• Pages of publication: 3025 - 3040
• a: 7.4138 ± 0.0009 Å
• b: 20.935 ± 0.003 Å
• c: 9.771 ± 0.001 Å
• α: 90°
• β: 109.94 ± 0.01°
• γ: 90°
• Cell volume: 1425.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No