Information card for entry 7021186

Structure parameters

• Formula: C74 H48 Br2 N16 Ru2
• Calculated formula: C74 H48 Br2 N16 Ru2
• SMILES: c1(nc2c3[n](cccc3)[Ru]345([n]2c(c2cccc[n]42)n1)[n]1ccccc1c1[n]3c(cc(c1)c1ccc(Br)cc1)c1[n]5cccc1)c1ccc(c2nc3c4cccc[n]4[Ru]456([n]3c(c3[n]4cccc3)n2)[n]2ccccc2c2[n]5c(cc(c2)c2ccc(Br)cc2)c2[n]6cccc2)cc1
• Title of publication: Understanding the redox properties of dinuclear ruthenium(II) complexes by a joint experimental and theoretical analysis.
• Authors of publication: Santoni, Marie-Pierre; Nastasi, Francesco; Campagna, Sebastiano; Hanan, Garry S; Hasenknopf, Bernold; Ciofini, Ilaria
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 15
• Pages of publication: 5281 - 5291
• a: 8.7303 ± 0.0008 Å
• b: 47.169 ± 0.004 Å
• c: 11.5648 ± 0.0011 Å
• α: 90°
• β: 101.399 ± 0.004°
• γ: 90°
• Cell volume: 4668.4 ± 0.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1357
• Residual factor for significantly intense reflections: 0.1076
• Weighted residual factors for significantly intense reflections: 0.2875
• Weighted residual factors for all reflections included in the refinement: 0.3049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No