Information card for entry 7059968

Structure parameters

• Formula: C16 H22 Fe N2 O
• Calculated formula: C16 H22 Fe N2 O
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]8([cH]7[cH]6[cH]51)NC(=O)CN(CC)CC
• Title of publication: Iodoferrocene as a partner in N-arylation of amides
• Authors of publication: Kadari, Lingaswamy; Erb, William; Roisnel, Thierry; Radha Krishna, Palakodety; Mongin, Florence
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 37
• Pages of publication: 15928 - 15941
• a: 12.7745 ± 0.0016 Å
• b: 11.0716 ± 0.0016 Å
• c: 10.518 ± 0.0012 Å
• α: 90°
• β: 94.122 ± 0.004°
• γ: 90°
• Cell volume: 1483.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0517
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No