Information card for entry 2018477

Structure parameters

• Chemical name: Chlorido(4,4'-dimethoxy-2,2'-bipyridine)(1,4,7-trimethyl-1,4,7- triazacyclononane)ruthenium(II) perchlorate acetonitrile disolvate
• Formula: C25 H39 Cl2 N7 O6 Ru
• Calculated formula: C25 H39 Cl2 N7 O6 Ru
• SMILES: c1cc(cc2c3cc(cc[n]3[Ru]34(Cl)([n]12)[N]1(CC[N]3(CC[N]4(CC1)C)C)C)OC)OC.Cl(=O)(=O)(=O)[O-].CC#N.CC#N
• 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: 17.8073 ± 0.0009 Å
• b: 12.3587 ± 0.0007 Å
• c: 28.5276 ± 0.0018 Å
• α: 90°
• β: 98.603 ± 0.006°
• γ: 90°
• Cell volume: 6207.6 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0995
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes