Information card for entry 1547788

Structure parameters

• Formula: C34 H26 Cl2 Fe N2 O
• Calculated formula: C34 H26 Cl2 Fe N2 O
• SMILES: [Fe]12345678([c]9([c]1([cH]3[cH]2[c]49Cc1ccccc1Cl)Cc1c(Cl)cccc1)C(=O)Nc1c2ncccc2ccc1)[cH]1[cH]5[cH]7[cH]8[cH]61
• 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: 15.0345 ± 0.0017 Å
• b: 7.8241 ± 0.0007 Å
• c: 24.411 ± 0.002 Å
• α: 90°
• β: 100.874 ± 0.004°
• γ: 90°
• Cell volume: 2819.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1802
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No