Information card for entry 1563321

Structure parameters

• Common name: SIT_116PF6_150K
• Formula: C21 H22 Cl F6 N2 O Os P
• Calculated formula: C21 H22 Cl F6 N2 O Os P
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]6[c]1(CCCO)[Os]123456(Cl)[n]2ccccc2C=[N]1c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Osmium(II) Tethered Half-Sandwich Complexes: pH-dependent Aqueous Speciation and Transfer Hydrogenation in Cells
• Authors of publication: Infante-Tadeo, Sonia; Rodriguez, Vanessa; Habtemariam, Abraha; Pizarro, Ana M.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 8.9047 ± 0.0003 Å
• b: 13.1177 ± 0.0003 Å
• c: 19.501 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2277.9 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No