Information card for entry 7220922

Structure parameters

• Chemical name: [Ir(κ2-S,N-(4,5-(P(S)Ph2)2Tz))(PPh3)2(H)2]
• Formula: C63 H53 Cl3 Ir N3 P4 S2
• Calculated formula: C63 H53 Cl3 Ir N3 P4 S2
• 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: 16.039 ± 0.003 Å
• b: 17.92 ± 0.003 Å
• c: 40.991 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11782 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0741
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No