Information card for entry 1547789

Structure parameters

• Formula: C44 H48 Fe N2 O
• Calculated formula: C44 H48 Fe N2 O
• SMILES: [Fe]12345678([c]9([cH]4[cH]2[c]1([c]39C(=O)Nc1c2ncccc2ccc1)Cc1cc(cc(c1)C(C)(C)C)C)Cc1cc(cc(c1)C)C(C)(C)C)[cH]1[cH]7[cH]6[cH]5[cH]81
• 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: 12.674 ± 0.0006 Å
• b: 12.6962 ± 0.0007 Å
• c: 13.5789 ± 0.0008 Å
• α: 68.465 ± 0.002°
• β: 64.191 ± 0.002°
• γ: 88.015 ± 0.002°
• Cell volume: 1809.18 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No