Information card for entry 4308350

Structure parameters

• Chemical name: mer-[Trichlorobis(indazole)(9-methyladenine)ruthenium(III)].CH2Cl2.CH3OH
• Formula: C22 H25 Cl5 N9 O Ru
• Calculated formula: C22 H25 Cl5 N9 O Ru
• SMILES: [Ru](Cl)(Cl)(Cl)([n]1c2c(ncnc2N)n(c1)C)([n]1[nH]c2c(c1)cccc2)[n]1[nH]c2c(c1)cccc2.ClCCl.CO
• Title of publication: Reactions of Potent Antitumor Complex trans-[RuIIICl4(indazole)2]- with a DNA-Relevant Nucleobase and Thioethers: Insight into Biological Action
• Authors of publication: Alexander Egger; Vladimir B. Arion; Erwin Reisner; Berta Cebrián-Losantos; Sergiu Shova; Günter Trettenhahn; Bernhard K. Keppler
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 122 - 132
• a: 9.486 ± 0.002 Å
• b: 11.427 ± 0.002 Å
• c: 13.972 ± 0.003 Å
• α: 102.31 ± 0.03°
• β: 98.72 ± 0.03°
• γ: 98.82 ± 0.03°
• Cell volume: 1435.3 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No