Information card for entry 4032369

Structure parameters

• Formula: C29 H25 Cl3 Fe2 N O3 P
• Calculated formula: C29 H25 Cl3 Fe2 N O3 P
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)OP(=O)(c1[nH]c2ccccc2c1)O[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82.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: 14.5249 ± 0.0006 Å
• b: 10.2459 ± 0.0005 Å
• c: 19.6024 ± 0.0008 Å
• α: 90°
• β: 107.309 ± 0.004°
• γ: 90°
• Cell volume: 2785.1 ± 0.2 ų
• Cell temperature: 115 ± 0.1 K
• Ambient diffraction temperature: 115 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0612
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No