Information card for entry 4517817

Structure parameters

• Formula: C50 H42 Br2 Cl13 Ir N10 P2
• Calculated formula: C50 H42 Br2 Cl13 Ir N10 P2
• SMILES: [IrH]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)([n]1cnc(N)c2nc(Br)[nH]c12)n1cnc(N)c2nc(Br)nc12.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis of IrIII Hydrido Complexes by Oxidative Addition of Halogenated Theophylline and Adenine Derivatives
• Authors of publication: Blumenberg, Jonas; Kampert, Florian; Hepp, Alexander; Hahn, F. Ekkehardt
• Journal of publication: ACS Omega
• Year of publication: 2020
• a: 10.4686 ± 0.0005 Å
• b: 18.0388 ± 0.0008 Å
• c: 31.6485 ± 0.0013 Å
• α: 90°
• β: 95.908 ± 0.001°
• γ: 90°
• Cell volume: 5944.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No