Information card for entry 4517819

Structure parameters

• Formula: C49 H51 Cl Fe I Ir N4 O4 P2
• Calculated formula: C49 H51 Cl Fe I 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)[O]=C1N(C(=O)N(c3c1n2c(I)n3)C)C.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: 14.2092 ± 0.0008 Å
• b: 11.5302 ± 0.0014 Å
• c: 28.4666 ± 0.0015 Å
• α: 90°
• β: 92.113 ± 0.004°
• γ: 90°
• Cell volume: 4660.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• 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: 0.0349
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No