Information card for entry 2228205

Structure parameters

• Chemical name: (2,2'-Bipyridine-κ^2^<i>N</i>,<i>N'</i>)chlorido(1,4,7-trithiacyclononane- κ^3^<i>S</i>,<i>S</i>',<i>S</i>'')ruthenium(II) nitrate monohydrate
• Formula: C16 H22 Cl N3 O4 Ru S3
• Calculated formula: C16 H22 Cl N3 O4 Ru S3
• SMILES: [Ru]123([S]4CC[S]1CC[S]2CC4)(Cl)[n]1ccccc1c1[n]3cccc1.N(=O)(=O)[O-].O
• Title of publication: (2,2'-Bipyridine-κ^2^<i>N</i>,<i>N</i>')chlorido(1,4,7-trithiacyclononane-κ^3^<i>S</i>,<i>S</i>',<i>S</i>'')ruthenium(II) nitrate monohydrate
• Authors of publication: Fernandes, José A.; Almeida Paz, Filipe A.; Mota, Maria João P.; Braga, Susana S.; Santos, Teresa M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: m1575
• a: 7.6523 ± 0.0004 Å
• b: 25.1887 ± 0.0012 Å
• c: 11.1099 ± 0.0005 Å
• α: 90°
• β: 108.438 ± 0.002°
• γ: 90°
• Cell volume: 2031.52 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0681
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes