Information card for entry 1565713

Structure parameters

• Formula: C37 H27 Cl N7 Ru
• Calculated formula: C37 H27 Cl N7 Ru
• SMILES: [Ru]123(Cl)([n]4c(c5[n]1cccc5)cc(cc4c1[n]2cccc1)c1ccccc1)N(c1c(N3c2ncccc2)cccc1)c1ncccc1
• Title of publication: An insight into the redox activity of Ru and Os complexes of the N,N′-bis(2-pyridyl)benzene-1,2-diamine ligand: Structural, electrochemical and electronic structure analysis by density functional theory calculations
• Authors of publication: Deka, Rajesh; Junk, Peter C.; Turner, David R.; Deacon, Glen B.; Singh, Harkesh B.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 499
• Pages of publication: 119193
• a: 11.4893 ± 0.0009 Å
• b: 29.335 ± 0.002 Å
• c: 24.2604 ± 0.0017 Å
• α: 90°
• β: 97.376 ± 0.007°
• γ: 90°
• Cell volume: 8109 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1463
• Residual factor for significantly intense reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.2408
• Weighted residual factors for all reflections included in the refinement: 0.2968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No