Information card for entry 7017200

Structure parameters

• Formula: C16 H20 Cl N3 O6 Ru S3
• Calculated formula: C16 H20 Cl N3 O6 Ru S3
• SMILES: [Ru]123([S]4CC[S]1CC[S]2CC4)([n]1ccccc1c1[n]3cccc1)N(=O)=O.Cl(=O)(=O)(=O)[O-]
• Title of publication: Ruthenium nitrosyl complexes with 1,4,7-trithiacyclononane and 2,2'-bipyridine (bpy) or 2-phenylazopyridine (pap) coligands. Electronic structure and reactivity aspects.
• Authors of publication: De, Prinaka; Maji, Somnath; Dutta Chowdhury, Abhishek; Mobin, Shaikh M.; Kumar Mondal, Tapan; Paretzki, Alexa; Lahiri, Goutam Kumar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 46
• Pages of publication: 12527 - 12539
• a: 13.9612 ± 0.0003 Å
• b: 10.3777 ± 0.0002 Å
• c: 13.9987 ± 0.0002 Å
• α: 90°
• β: 92.437 ± 0.002°
• γ: 90°
• Cell volume: 2026.37 ± 0.07 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: 0.0203
• Residual factor for significantly intense reflections: 0.0182
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No