Information card for entry 7017203

Structure parameters

• Formula: C19 H24 Cl2 N4 O8 Ru S3
• Calculated formula: C19 H24 Cl2 N4 O8 Ru S3
• SMILES: [Ru]123([S]4CC[S]1CC[S]2CC4)([n]1ccccc1N=[N]3c1ccccc1)[N]#CC.Cl(=O)(=O)(=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: 19.033 ± 0.002 Å
• b: 9.4724 ± 0.0009 Å
• c: 15.2998 ± 0.0016 Å
• α: 90°
• β: 111.793 ± 0.012°
• γ: 90°
• Cell volume: 2561.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0936
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No