Information card for entry 4125123

Structure parameters

• Formula: C14 H21 Cl4 N2 O Rh S
• Calculated formula: C14 H21 Cl4 N2 O Rh S
• SMILES: [Rh](Cl)(Cl)(Cl)(Cl)([S](=O)(C)C)[n]1ccc(cc1)C.[nH+]1ccc(cc1)C
• 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: 9.2004 ± 0.0001 Å
• b: 15.21 ± 0.0003 Å
• c: 15.6366 ± 0.0002 Å
• α: 71.257 ± 0.001°
• β: 73.832 ± 0.001°
• γ: 72.534 ± 0.002°
• Cell volume: 1936.04 ± 0.05 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: 0.0226
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No