Information card for entry 7220919

Structure parameters

• Chemical name: [Ir(κ2-S,N-(4,5-(P(S)Ph2)2Tz))(P(OC6H4)(OPh)2)(P(OPh)3)(H)]
• Formula: C62 H50 Ir N3 O6 P4 S2
• Calculated formula: C62 H50 Ir N3 O6 P4 S2
• SMILES: [IrH]12([S]=P(c3n1nnc3P(=S)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](Oc1c2cccc1)(Oc1ccccc1)Oc1ccccc1)[P](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
• Title of publication: Hydrogen and oxygen activation by an iridium precursor containing the 4,5-bis(diphenylthiophosphinoyl)-1,2,3-triazole ligand
• Authors of publication: Zúñiga-Villarreal, Noé; Hernández-Juárez, Martín; Toscano, Ruben Alfredo; Cortes-Guzman, Fernando
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 16.6953 ± 0.0009 Å
• b: 13.0614 ± 0.0007 Å
• c: 27.2428 ± 0.0015 Å
• α: 90°
• β: 103.2 ± 0.001°
• γ: 90°
• Cell volume: 5783.7 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.0719
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No