Information card for entry 7220921

Structure parameters

• Chemical name: [Ir(κ2-S,N-(4,5-(P(S)Ph2)2Tz))(PPh3)2(H)2]
• Formula: C62.5 H52.5 Cl1.5 Ir N3 P4 S2
• Calculated formula: C62.5004 H52.5004 Cl1.5012 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: 14.0119 ± 0.001 Å
• b: 23.8515 ± 0.0016 Å
• c: 17.8353 ± 0.0012 Å
• α: 90°
• β: 99.393 ± 0.001°
• γ: 90°
• Cell volume: 5880.7 ± 0.7 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: 0.0582
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No