Information card for entry 4032357

Structure parameters

• Formula: C31 H27 Fe2 O4 P
• Calculated formula: C31 H27 Fe2 O4 P
• SMILES: c1(c(ccc2ccccc12)P(=O)([c]12[c]3([cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)OC)O[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)O
• 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: 7.3299 ± 0.0004 Å
• b: 12.7651 ± 0.0008 Å
• c: 15.0173 ± 0.0008 Å
• α: 111.569 ± 0.005°
• β: 97.97 ± 0.004°
• γ: 94.641 ± 0.004°
• Cell volume: 1280.77 ± 0.14 ų
• Cell temperature: 114 ± 3 K
• Ambient diffraction temperature: 114 ± 3 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: 0.1718
• Residual factor for significantly intense reflections: 0.1138
• Weighted residual factors for significantly intense reflections: 0.327
• Weighted residual factors for all reflections included in the refinement: 0.35
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No