Information card for entry 7706732

Structure parameters

• Formula: C36 H26 Cl2 N6 O8 Ru
• Calculated formula: C36 H26 Cl2 N6 O8 Ru
• SMILES: [Ru]123(Nc4c5c6c7c(cccc7c4N1)ccc6ccc5)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• 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: 9.7428 ± 0.0004 Å
• b: 16.1774 ± 0.0008 Å
• c: 20.8421 ± 0.0009 Å
• α: 90°
• β: 96.022 ± 0.004°
• γ: 90°
• Cell volume: 3266.9 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0491
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No