Information card for entry 1563923

Structure parameters

• Formula: C26 H23 N O5 Ru
• Calculated formula: C26 H23 N O5 Ru
• SMILES: [Ru]123(Oc4c(N3)c3cccc5c3c3c(cc5)cccc43)([O]=C(C=C(O1)C)C)[O]=C(C)C=C(O2)C
• Title of publication: Probing electronic structures of redox-active ruthenium-quinonoids appended with polycyclic aromatic hydrocarbon (PAH) backbone
• Authors of publication: Chatterjee, Madhumita; Ghosh, Prabir; Hazari, Arijit Singha; Lahiri, Goutam Kumar
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2018
• Journal volume: 483
• Pages of publication: 343 - 351
• a: 7.8763 ± 0.0005 Å
• b: 16.3099 ± 0.0015 Å
• c: 33.9368 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4359.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0978
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No