Information card for entry 4517816

Structure parameters

• Chemical name: IrHCl(TheophyllineI_kO1_kN7_(PPh3)2]_x2CHCl3
• Formula: C45 H39 Cl7 I Ir N4 O2 P2
• Calculated formula: C45 H39 Cl7 I Ir N4 O2 P2
• 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: 13.6487 ± 0.0002 Å
• b: 19.0356 ± 0.0003 Å
• c: 18.3707 ± 0.0003 Å
• α: 90°
• β: 96.227 ± 0.001°
• γ: 90°
• Cell volume: 4744.75 ± 0.13 ų
• Cell temperature: 100.02 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 8
• 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: 0.0408
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0374
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No