Information card for entry 4032360

Structure parameters

• Formula: C32 H24 Cl3 Fe O4 P
• Calculated formula: C32 H24 Cl3 Fe O4 P
• SMILES: [c]12([c]3([cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)OC)P1(=O)Oc2c(c3c(cc2)cccc3)c2c(ccc3ccccc23)O1.C(Cl)(Cl)Cl
• 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: 10.4155 ± 0.0003 Å
• b: 11.6395 ± 0.0004 Å
• c: 23.3299 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2828.31 ± 0.19 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0528
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No