Information card for entry 7036783

Structure parameters

• Formula: C22 H21 Cl F6 N3 P Ru S Se
• Calculated formula: C22 H21 Cl F6 N3 P Ru S Se
• SMILES: [Ru]123456(Cl)([S](c7ccccc7)Cc7[n]1nn(c7)C[Se]c1ccccc1)[cH]1[cH]4[cH]2[cH]3[cH]5[cH]61.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Complexes of (η(6)-benzene)ruthenium(ii) with 1,4-bis(phenylthio/seleno-methyl)-1,2,3-triazoles: synthesis, structure and applications in catalytic activation of oxidation and transfer hydrogenation.
• Authors of publication: Saleem, Fariha; Rao, Gyandshwar K.; Kumar, Satyendra; Singh, Mahabir Pratap; Singh, Ajai K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 44
• Pages of publication: 19141 - 19152
• a: 10.7525 ± 0.0019 Å
• b: 10.1007 ± 0.0018 Å
• c: 24.622 ± 0.004 Å
• α: 90°
• β: 97.499 ± 0.003°
• γ: 90°
• Cell volume: 2651.3 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No