Information card for entry 4086479

Structure parameters

• Formula: C18 H17 Fe N3 O5
• Calculated formula: C18 H17 Fe N3 O5
• SMILES: c1(c(cc(c(c1)N(C)C)N(=O)=O)N(=O)=O)O[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• Title of publication: Nucleophilic Aromatic Substitution Reactions for the Synthesis of Ferrocenyl Aryl Ethers
• Authors of publication: Korb, Marcus; Swarts, Pieter J.; Miesel, Dominique; Hildebrandt, Alexander; Swarts, Jannie C.; Lang, Heinrich
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 9
• Pages of publication: 1287
• a: 7.5258 ± 0.0007 Å
• b: 10.2827 ± 0.0009 Å
• c: 21.647 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1675.2 ± 0.3 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.0877
• Weighted residual factors for significantly intense reflections: 0.1995
• Weighted residual factors for all reflections included in the refinement: 0.213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No