Information card for entry 7059959

Structure parameters

• Formula: C13 H13 Fe N O
• Calculated formula: C13 H13 Fe N O
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82N1CCC1=O
• 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: 14.1641 ± 0.0013 Å
• b: 9.6057 ± 0.0008 Å
• c: 8.2368 ± 0.0008 Å
• α: 90°
• β: 106.643 ± 0.003°
• γ: 90°
• Cell volume: 1073.72 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0248
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No