Information card for entry 7706731

Structure parameters

• Formula: C39 H27 Cl N4 O6 Os
• Calculated formula: C39 H27 Cl N4 O6 Os
• SMILES: [Os]123(Oc4c(O1)c1cccc5c1c1c4cccc1cc5)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.Cl(=O)(=O)(=O)[O-].c1ccccc1
• Title of publication: Variable electronic structure and spin distribution in bis(2,2'-bipyridine)-metal complexes (M = Ru or Os) of 4,5-dioxido- and 4,5-diimido-pyrene.
• Authors of publication: Chatterjee, Madhumita; Mondal, Sudipta; Hazari, Arijit Singha; Záliš, Stanislav; Kaim, Wolfgang; Lahiri, Goutam Kumar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 4191 - 4201
• a: 16.2362 ± 0.0002 Å
• b: 25.7702 ± 0.0004 Å
• c: 19.8131 ± 0.0003 Å
• α: 90°
• β: 92.662 ± 0.001°
• γ: 90°
• Cell volume: 8281.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.311
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No