Information card for entry 7244646

Structure parameters

• Formula: C29 H36 Cl2 N6 O6 Ru
• Calculated formula: C29 H36 Cl2 N6 O6 Ru
• SMILES: [Ru]123(Cl)([n]4ccccc4c4[n]1c(cc(c4)N(C)C)c1cccc[n]21)[n]1ccc(cc1c1cc(cc[n]31)OC)OC.[Cl-].O.O.O.O
• Title of publication: New ruthenium polypyridyl complexes as potential sensors of acetonitrile and catalysts for water oxidation
• Authors of publication: Abate, Pedro O.; Peyrot, Analía M.; Fontrodona, Xavier; Romero, Isabel; Fagalde, Florencia; Katz, Néstor E.
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 14
• Pages of publication: 8414 - 8422
• a: 10.869 ± 0.013 Å
• b: 11.422 ± 0.013 Å
• c: 14.735 ± 0.017 Å
• α: 107.96 ± 0.02°
• β: 110.49 ± 0.02°
• γ: 94.3 ± 0.03°
• Cell volume: 1595 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No