Information card for entry 4086474

Structure parameters

• Formula: C16 H12 Fe N2 O5
• Calculated formula: C16 H12 Fe N2 O5
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)Oc1c(cc(cc1)N(=O)=O)N(=O)=O
• 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: 7.6575 ± 0.0005 Å
• b: 12.3403 ± 0.0008 Å
• c: 16.1955 ± 0.0011 Å
• α: 104.659 ± 0.006°
• β: 92.163 ± 0.005°
• γ: 98.373 ± 0.005°
• Cell volume: 1460.35 ± 0.17 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.0507
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No