Information card for entry 4086442

Structure parameters

• Formula: C28 H32 Cl2 O6 Os
• Calculated formula: C28 H32 Cl2 O6 Os
• SMILES: [Os]123456(OC(=O)COc7c(Cl)c(Cl)c(cc7)C(=O)C(=C)CC)([O]=C(C)C=C(O1)C)[c]1(C(C)C)[cH]2[cH]3[c]4([cH]5[cH]61)C
• Title of publication: Arene Osmium Complexes with Ethacrynic Acid-Modified Ligands: Synthesis, Characterization, and Evaluation of Intracellular GlutathioneS-Transferase Inhibition and Antiproliferative Activity
• Authors of publication: Agonigi, Gabriele; Riedel, Tina; Gay, M. Pilar; Biancalana, Lorenzo; Oñate, Enrique; Dyson, Paul J.; Pampaloni, Guido; Păunescu, Emilia; Esteruelas, Miguel A.; Marchetti, Fabio
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 7
• Pages of publication: 1046
• a: 19.6723 ± 0.0019 Å
• b: 11.5289 ± 0.0011 Å
• c: 24.095 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5464.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No