Information card for entry 2011245

Structure parameters

• Chemical name: Chloro(η^6^-p-cymene)(2-methyl-5-oxo-7-phenyl-5,6-dihydro-2H-1,2,4-triazepin- 3-thiolato-κ^2^N^4^,S)ruthenium
• Formula: C21 H24 Cl N3 O Ru S
• Calculated formula: C21 H24 Cl N3 O Ru S
• SMILES: [Ru]123456(Cl)(SC7=[N]1C(=O)CC(=NN7C)c1ccccc1)[c]1([cH]3[cH]2[c]4([cH]6[cH]51)C)C(C)C
• Title of publication: Chloro(η^6^-<i>p</i>-cymene)(2-methyl-5-oxo-7-phenyl-5,6-dihydro-2<i>H</i>-1,2,4-triazepine-3-thiolato-κ^2^<i>N</i>^4^,<i>S</i>)ruthenium(II)
• Authors of publication: Aitali, Mustapha; Ait Itto, My Youssef; Hasnaoui, Aisa; Riahi, Abdelkhalek; Karim, Abdellah; García-Granda, Santiago; Gutiérrez-Rodríguez, Angel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 8
• Pages of publication: e315 - e316
• a: 20.647 ± 0.002 Å
• b: 11.835 ± 0.001 Å
• c: 17.275 ± 0.002 Å
• α: 90°
• β: 96.253 ± 0.005°
• γ: 90°
• Cell volume: 4196.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes