Information card for entry 1547790

Structure parameters

• Formula: C34 H26 Fe I2 N2 O
• Calculated formula: C34 H26 Fe I2 N2 O
• SMILES: Ic1c(C[c]23[c]4([Fe]56789%102([cH]2[cH]7[cH]%10[cH]8[cH]92)[c]4(Cc2c(I)cccc2)[cH]6[cH]35)C(=O)Nc2cccc3cccnc23)cccc1
• Title of publication: Palladium-Catalyzed Removable 8-Aminoquinoline Assisted Chemo- and Regioselective Oxidative sp(2)-C-H/sp(3)-C-H Cross-Coupling of Ferrocene with Toluene Derivatives.
• Authors of publication: Sattar, Moh; Kumar, Sangit
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 21
• Pages of publication: 5960 - 5963
• a: 7.3942 ± 0.0006 Å
• b: 18.6187 ± 0.0013 Å
• c: 20.9626 ± 0.0017 Å
• α: 90°
• β: 94.192 ± 0.003°
• γ: 90°
• Cell volume: 2878.2 ± 0.4 ų
• Cell temperature: 137 ± 2 K
• Ambient diffraction temperature: 137 ± 2 K
• Number of distinct elements: 6
• 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: 0.1299
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No