Information card for entry 1512799

Structure parameters

• Formula: C29 H27 I2 N4 P Ru S
• Calculated formula: C29 H27 I2 N4 P Ru S
• SMILES: [Ru]12(I)(I)([S](c3c([N]2=Nc2[n]1ccn2C)cccc3)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis, X-ray structure, spectroscopic and DFT study of cis-[Ru(PPh3)(L)X2] complexes (X = Cl-, Br-, I- and NCS-) (L = 1-methyl-2-{(o-thiomethyl)phenylazo}imidazole
• Authors of publication: Mahendra Sekhar Jana; Ajoy Kumar Pramanik; Subhankar Kundu; Deblina Sarkar; Subrata Jana; Tapan Kumar Mondal
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 394
• Pages of publication: 583 - 590
• a: 11.3207 ± 0.0002 Å
• b: 17.7526 ± 0.0004 Å
• c: 30.2606 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6081.5 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No