Information card for entry 2018478

Structure parameters

• Chemical name: aqua(4,4'-dimethoxy-2,2'-bipyridine)(1,4,7-trimethyl-1,4,7- triazacyclononane)ruthenium(II) bis(perchlorate) dihydrate
• Formula: C21 H39 Cl2 N5 O13 Ru
• Calculated formula: C21 H39 Cl2 N5 O13 Ru
• SMILES: c1cc(cc2c3cc(cc[n]3[Ru]34([n]12)([N]1(CC[N]3(CC[N]4(CC1)C)C)C)[OH2])OC)OC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O
• Title of publication: Chlorido(4,4'-dimethoxy-2,2'-bipyridine)(1,4,7-trimethyl-1,4,7-triazacyclononane)ruthenium(II) perchlorate acetonitrile disolvate and aqua(4,4'-dimethoxy-2,2'-bipyridine)(1,4,7-trimethyl-1,4,7-triazacyclononane)ruthenium(II) bis(perchlorate) dihydrate
• Authors of publication: Vera, Daniela B.; Osa Codesido, Nicolás; De Candia, Ariel G.; Alborés, Pablo; Slep, Leonardo D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: m127 - m130
• a: 8.1705 ± 0.0006 Å
• b: 10.3825 ± 0.0011 Å
• c: 18.1967 ± 0.0015 Å
• α: 92.464 ± 0.007°
• β: 96.74 ± 0.007°
• γ: 103.386 ± 0.008°
• Cell volume: 1487.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0748
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes