Information card for entry 4517815

Structure parameters

• Formula: C49 H51 Cl2 Fe Ir N4 O4 P2
• Calculated formula: C49 H51 Cl2 Fe Ir N4 O4 P2
• SMILES: [IrH]12(Cl)([P](c3ccccc3)(c3ccccc3)[c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[c]3([P]1(c1ccccc1)c1ccccc1)[cH]8[cH]9[cH]%10[cH]%113)n1c3c(N(C(=O)N(C)C3=[O]2)C)nc1Cl.O1CCCC1.O1CCCC1
• 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: 11.735 ± 0.0003 Å
• b: 12.2363 ± 0.0003 Å
• c: 17.4937 ± 0.0005 Å
• α: 104.65 ± 0.002°
• β: 107.734 ± 0.002°
• γ: 95.338 ± 0.002°
• Cell volume: 2275.06 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No