Information card for entry 7017202

Structure parameters

• Formula: C17 H21 Cl2 N3 O4 Ru S3
• Calculated formula: C17 H21 Cl2 N3 O4 Ru S3
• SMILES: [Ru]123(Cl)([S]4CC[S]1CC[S]2CC4)[n]1ccccc1N=[N]3c1ccccc1.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: 25.0741 ± 0.0006 Å
• b: 11.9072 ± 0.0002 Å
• c: 16.1053 ± 0.0003 Å
• α: 90°
• β: 112.209 ± 0.003°
• γ: 90°
• Cell volume: 4451.7 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No