Information card for entry 7220918

Structure parameters

• Chemical name: [Ir(κ2-S,N-(4,5-(P(S)Ph2)2Tz))(coe)2]
• Formula: C49 H56 Ir N3 P2 S2
• Calculated formula: C49 H56 Ir N3 P2 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: 12.944 ± 0.003 Å
• b: 17.317 ± 0.003 Å
• c: 20.834 ± 0.004 Å
• α: 90°
• β: 105.251 ± 0.011°
• γ: 90°
• Cell volume: 4505.5 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1906
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.1777
• Weighted residual factors for all reflections included in the refinement: 0.2309
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No