Information card for entry 7028571

Structure parameters

• Formula: C16 H14 Cl3 N4 Ru S
• Calculated formula: C16 H14 Cl3 N4 Ru S
• SMILES: [Ru]1(Cl)(Cl)(Cl)([n]2ccccc2c2sc3c([n]12)cccc3)[N]#CC.N#CC
• Title of publication: (Pyridyl)benzoazole ruthenium(II) and ruthenium(III) complexes: role of heteroatom and ancillary phosphine ligand in the transfer hydrogenation of ketones.
• Authors of publication: Ogweno, Aloice O.; Ojwach, Stephen O.; Akerman, Matthew P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 3
• Pages of publication: 1228 - 1237
• a: 8.5108 ± 0.0004 Å
• b: 9.7943 ± 0.0004 Å
• c: 11.4935 ± 0.0005 Å
• α: 100.446 ± 0.002°
• β: 90.126 ± 0.002°
• γ: 100.326 ± 0.002°
• Cell volume: 926.33 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0165
• Residual factor for significantly intense reflections: 0.0159
• Weighted residual factors for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.0404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No