Information card for entry 2229018

Structure parameters

• Chemical name: (2,2'-Bipyridine-κ^2^<i>N</i>,<i>N'</i>)bromido(1,4,7-trithiacyclononane- κ^3^<i>S</i>,<i>S</i>',<i>S</i>'')ruthenium(II) hexafluoridophosphate
• Formula: C16 H20 Br F6 N2 P Ru S3
• Calculated formula: C16 H20 Br F6 N2 P Ru S3
• SMILES: [Ru]123(Br)([S]4CC[S]1CC[S]2CC4)[n]1ccccc1c1[n]3cccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: (2,2'-Bipyridine-κ^2^<i>N</i>,<i>N</i>')bromido(1,4,7-trithiacyclononane-κ^3^<i>S</i>,<i>S</i>',<i>S</i>'')ruthenium(II) hexafluoridophosphate
• Authors of publication: Fernandes, José A.; Almeida Paz, Filipe A.; Ramos, Ana I.; Santos, Teresa M.; Braga, Susana S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: m263
• a: 12.066 ± 0.0007 Å
• b: 13.4377 ± 0.0008 Å
• c: 13.3359 ± 0.0008 Å
• α: 90°
• β: 98.446 ± 0.003°
• γ: 90°
• Cell volume: 2138.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.029
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections included in the refinement: 0.0459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes