Information card for entry 4125120

Structure parameters

• Formula: C14 H15 Cl4 N4 O Ru S
• Calculated formula: C14 H15 Cl4 N4 O Ru S
• SMILES: [Ru](Cl)(Cl)(Cl)(Cl)([S](=O)(C)C)[n]1ccc(cc1)C#N.[nH+]1ccc(cc1)C#N
• 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: 7.1525 ± 0.0004 Å
• b: 23.0424 ± 0.0018 Å
• c: 11.829 ± 0.0009 Å
• α: 90°
• β: 90.688 ± 0.006°
• γ: 90°
• Cell volume: 1949.4 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.0768
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.2195
• Weighted residual factors for all reflections included in the refinement: 0.2295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No