Information card for entry 7056942

Structure parameters

• Formula: C12 H8 Fe N6 O2
• Calculated formula: C12 H8 Fe N6 O2
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]1(C(=O)N=N#N)[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82C(=O)N=N#N
• 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: 5.8627 ± 0.0006 Å
• b: 16.8493 ± 0.0016 Å
• c: 25.022 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2471.7 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0564
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No