Information card for entry 7016931

Structure parameters

• Formula: C12 H22 Cl N O5 Ru S3
• Calculated formula: C12 H22 Cl N O5 Ru S3
• SMILES: [Ru]1(Cl)([n]2ccccc2C(=O)O1)([S](=O)(C)C)([S](=O)(C)C)[S](=O)(C)C
• Title of publication: New half sandwich-type Ru(ii) coordination compounds characterized by the fac-Ru(dmso-S)(3) fragment: influence of the face-capping group on the chemical behavior and in vitro anticancer activity.
• Authors of publication: Bratsos, Ioannis; Simonin, Camilla; Zangrando, Ennio; Gianferrara, Teresa; Bergamo, Alberta; Alessio, Enzo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 37
• Pages of publication: 9533 - 9543
• a: 21.307 ± 0.004 Å
• b: 21.307 ± 0.004 Å
• c: 7.959 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3613.3 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No