Information card for entry 4517818

Structure parameters

• Formula: C53.2 H48.8 Cl2 Ir N4 O2 P2
• Calculated formula: C53.2 H37 Cl2 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: 31.4221 ± 0.0009 Å
• b: 18.4724 ± 0.0005 Å
• c: 18.3313 ± 0.0006 Å
• α: 90°
• β: 96.855 ± 0.001°
• γ: 90°
• Cell volume: 10564.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No