Information card for entry 4089076

Structure parameters

• Formula: C30 H35 Cl O3 Ru
• Calculated formula: C30 H35 Cl O3 Ru
• SMILES: [Ru]123456(Cl)(OC(=CC(=[O]1)c1ccc(cc1)C(C)(C)C)c1ccc(OC)cc1)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C(C)C)C
• Title of publication: From Sunscreen to Anticancer Agent: Ruthenium(II) Arene Avobenzone Complexes Display Potent Anticancer Activity
• Authors of publication: Pettinari, Riccardo; Marchetti, Fabio; Petrini, Agnese; Pettinari, Claudio; Lupidi, Giulio; Smoleński, Piotr; Scopelliti, Rosario; Riedel, Tina; Dyson, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 21
• Pages of publication: 3734
• a: 8.5895 ± 0.0012 Å
• b: 10.1957 ± 0.0008 Å
• c: 16.2215 ± 0.0016 Å
• α: 75.318 ± 0.007°
• β: 76.184 ± 0.008°
• γ: 80.418 ± 0.009°
• Cell volume: 1326 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No