Information card for entry 4125122

Structure parameters

• Formula: C26.5 H30 Cl5 N2 O Ru S
• Calculated formula: C26.5 H30 Cl5 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: 15.1499 ± 0.0003 Å
• b: 17.3913 ± 0.0003 Å
• c: 23.9791 ± 0.0004 Å
• α: 76.679 ± 0.002°
• β: 89.978 ± 0.002°
• γ: 77.344 ± 0.002°
• Cell volume: 5990.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No