Information card for entry 7056943

Structure parameters

• Formula: C19 H19 Fe N O5
• Calculated formula: C19 H19 Fe N O5
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[c]49C(=O)O)[cH]1[c]8([cH]7[cH]6[cH]51)NC(=O)OCc1ccccc1.O
• Title of publication: Application of the Curtius rearrangement to the synthesis of 1′-aminoferrocene-1-carboxylic acid derivatives
• Authors of publication: Erb, William; Levanen, Gael; Roisnel, Thierry; Dorcet, Vincent
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 5
• Pages of publication: 3808
• a: 14.4756 ± 0.0006 Å
• b: 7.4476 ± 0.0003 Å
• c: 17.2948 ± 0.0008 Å
• α: 90°
• β: 114.161 ± 0.002°
• γ: 90°
• Cell volume: 1701.19 ± 0.13 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: 0.039
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No