Information card for entry 4125121

Structure parameters

• Formula: C14 H15 Cl4 F6 N2 O Ru S
• Calculated formula: C14 H15 Cl4 F6 N2 O Ru S
• Title of publication: Interpreting the Paramagnetic NMR Spectra of Potential Ru(III) Metallodrugs: Synergy between Experiment and Relativistic DFT Calculations.
• Authors of publication: Novotný, Jan; Sojka, Martin; Komorovsky, Stanislav; Nečas, Marek; Marek, Radek
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 27
• Pages of publication: 8432 - 8445
• a: 7.8013 ± 0.0002 Å
• b: 10.8212 ± 0.0004 Å
• c: 25.017 ± 0.0008 Å
• α: 90°
• β: 95.03 ± 0.002°
• γ: 90°
• Cell volume: 2103.79 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• 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: 0.0376
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No