Information card for entry 1506345

Structure parameters

• Chemical name: trans-[Dichlorotetraindazoleruthenium(III)]chloride methanol disolvate
• Formula: C30 H32 Cl3 N8 O2 Ru
• Calculated formula: C30 H32 Cl3 N8 O2 Ru
• SMILES: [Ru](Cl)(Cl)([n]1[nH]c2c(c1)cccc2)([n]1[nH]c2c(c1)cccc2)([n]1[nH]c2c(c1)cccc2)[n]1[nH]c2c(c1)cccc2.[Cl-].CO.OC
• Title of publication: Redox-active antineoplastic ruthenium complexes with indazole: correlation of in vitro potency and reduction potential.
• Authors of publication: Jakupec, Michael A.; Reisner, Erwin; Eichinger, Anna; Pongratz, Martina; Arion, Vladimir B.; Galanski, Markus; Hartinger, Christian G.; Keppler, Bernhard K.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2005
• Journal volume: 48
• Journal issue: 8
• Pages of publication: 2831 - 2837
• a: 17.681 ± 0.004 Å
• b: 11.082 ± 0.002 Å
• c: 16.738 ± 0.003 Å
• α: 90°
• β: 102.46 ± 0.03°
• γ: 90°
• Cell volume: 3202.4 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No