Information card for entry 2203656

Structure parameters

• Chemical name: chlorobis(nicotinamide-κN)(1,4,7-trithiacyclononane-κ^3^S)ruthenium(II) hexafluorophosphate monohydrate
• Formula: C18 H26 Cl F6 N4 O3 P Ru S3
• Calculated formula: C18 H26 Cl F6 N4 O3 P Ru S3
• SMILES: [Ru]12(Cl)([S]3CC[S]1CC[S]2CC3)([n]1cccc(c1)C(=O)N)[n]1cccc(c1)C(=O)N.[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: Hydrogen bonding in thiacrown complexes: chlorobis(nicotinamide-κ<i>N</i>)(1,4,7-trithiacyclononane-κ^3^<i>S</i>)ruthenium(II) hexafluorophosphate monohydrate
• Authors of publication: Adams, Harry; Shan, N.; Thomas, J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: m662 - m663
• a: 12.9575 ± 0.0015 Å
• b: 9.819 ± 0.0011 Å
• c: 20.974 ± 0.003 Å
• α: 90°
• β: 101.483 ± 0.002°
• γ: 90°
• Cell volume: 2615.1 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• 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: 0.0591
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes