Information card for entry 2105090

Structure parameters

• Chemical name: Tris(2,2?-bipyridyl)dichlororuthenium(II) hexahydrate
• Formula: C30 H36 Cl2 N6 O6 Ru
• Calculated formula: C30 H24 N6 Ru
• SMILES: c12cccc[n]1[Ru]13([n]4c2cccc4)([n]2c(cccc2)c2cccc[n]32)[n]2c(c3cccc[n]13)cccc2
• Title of publication: Rationalizing the molecular origins of Ru- and Fe-based dyes for dye-sensitized solar cells
• Authors of publication: Low, Kian Sing; Cole, Jacqueline M.; Zhou, Xiaolan; Yufa, Nataliya
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: 137 - 149
• a: 13.1383 ± 0.0012 Å
• b: 13.1383 ± 0.0012 Å
• c: 20.995 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3138.5 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 192
• Hermann-Mauguin space group symbol: P 6/m c c
• Hall space group symbol: -P 6 2c
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No