Information card for entry 4086481

Structure parameters

• Formula: C17 H11 F3 Fe N2 O7 S
• Calculated formula: C17 H11 F3 Fe N2 O7 S
• SMILES: [c]12([cH]3[cH]4[cH]5[c]1(Oc1ccc(cc1N(=O)=O)N(=O)=O)[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)S(=O)(=O)C(F)(F)F
• 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: 7.4788 ± 0.0005 Å
• b: 8.7046 ± 0.0005 Å
• c: 14.8166 ± 0.0009 Å
• α: 99.292 ± 0.005°
• β: 92.546 ± 0.005°
• γ: 105.141 ± 0.005°
• Cell volume: 915.05 ± 0.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No