Information card for entry 7056941

Structure parameters

• Formula: C12 H9 Fe N3 O3
• Calculated formula: C12 H9 Fe N3 O3
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[c]49C(=O)O)[cH]1[cH]5[cH]6[cH]7[c]81C(=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: 5.875 ± 0.0002 Å
• b: 7.3536 ± 0.0003 Å
• c: 14.1683 ± 0.0005 Å
• α: 76.132 ± 0.002°
• β: 79.333 ± 0.001°
• γ: 79.249 ± 0.001°
• Cell volume: 577.47 ± 0.04 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No