Information card for entry 7056946

Structure parameters

• Formula: C18 H25 Fe N O4
• Calculated formula: C18 H25 Fe N O4
• SMILES: [Fe]12345678([c]9(C(=O)O)[cH]1[cH]2[cH]3[cH]49)[c]1(C(=O)[O-])[cH]5[cH]6[cH]7[cH]81.[NH+](CC)(CC)CC
• 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: 14.193 ± 0.007 Å
• b: 11.681 ± 0.004 Å
• c: 21.035 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3487 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No