Information card for entry 7056945

Structure parameters

• Formula: C20 H22 Fe N2 O6
• Calculated formula: C20 H22 Fe N2 O6
• SMILES: [Fe]12345678([cH]9[c]4([cH]3[cH]2[cH]19)NC(=O)OC(C)(C)C)[cH]1[cH]5[cH]6[cH]7[c]81C(=O)ON1C(=O)CCC1=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: 21.36 ± 0.0013 Å
• b: 10.0652 ± 0.0005 Å
• c: 9.5245 ± 0.0006 Å
• α: 90°
• β: 96.112 ± 0.002°
• γ: 90°
• Cell volume: 2036.1 ± 0.2 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: 0.0768
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.258
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No