Information card for entry 7220920

Structure parameters

• Chemical name: [Ir(κ2-S,N-(4,5-(P(S)Ph2)2Tz))(PPh3)2O2]
• Formula: C63 H50 Cl2 D2 Ir N3 O2 P4 S2
• Calculated formula: C62.999 H50 Cl1.998 D1.998 Ir N3 O2 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: 14.3017 ± 0.0003 Å
• b: 23.0762 ± 0.0006 Å
• c: 18.2448 ± 0.0004 Å
• α: 90°
• β: 101.006 ± 0.001°
• γ: 90°
• Cell volume: 5910.6 ± 0.2 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: 0.0723
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No