Information card for entry 4032351

Structure parameters

• Formula: C26 H23 Fe2 O4 P
• Calculated formula: C26 H23 Fe2 O4 P
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)OP(=O)(O[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)Oc1ccccc1
• Title of publication: Reactivity of Ferrocenyl Phosphates Bearing (Hetero-)Aromatics and [3]Ferrocenophanes toward Anionic Phospho-Fries Rearrangements
• Authors of publication: Korb, Marcus; Lehrich, Steve W.; Lang, Heinrich
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2017
• a: 9.7078 ± 0.0005 Å
• b: 9.0603 ± 0.0004 Å
• c: 24.536 ± 0.003 Å
• α: 90°
• β: 92.431 ± 0.007°
• γ: 90°
• Cell volume: 2156.1 ± 0.3 ų
• Cell temperature: 110.5 ± 0.3 K
• Ambient diffraction temperature: 110.5 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No