Information card for entry 1100939

Structure parameters

• Formula: C28 H22 Cl2 N6 O4 Ru
• Calculated formula: C28 H22 Cl2 N6 O4 Ru
• SMILES: [Ru]123(Cl)([n]4c5ccccc5n(C)c4c4[n]1cccc4)[n]1ccccc1c1[n]2c(ccc1)c1[n]3cccc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: Effect of 2-(2-Pyridyl)azole-Based Ancillary Ligands (L1-4) on the Electrophilicity of the Nitrosyl Function in [RuII(trpy)(L1-4)(NO)]3+ [trpy = 2,2':6',2''-Terpyridine]. Synthesis, Structures, and Spectroscopic, Electrochemical, and Kinetic Aspects
• Authors of publication: Nripen Chanda; Debamita Paul; Sanjib Kar; Shaikh M. Mobin; Anindya Datta; Vedavati G. Puranik; K. Krishnamurthy Rao; Goutam Kumar Lahiri
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 3499 - 3511
• a: 14.398 ± 0.0008 Å
• b: 12.162 ± 0.0009 Å
• c: 15.477 ± 0.0014 Å
• α: 90°
• β: 92.644 ± 0.006°
• γ: 90°
• Cell volume: 2707.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No