Information card for entry 4032356

Structure parameters

• Formula: C24 H23 Fe O4 P
• Calculated formula: C24 H23 Fe O4 P
• SMILES: [c]12([c]3([cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)OC)P(=O)(c1c(cccc1)OC)c1c(cccc1)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: 9.1403 ± 0.0004 Å
• b: 7.669 ± 0.0005 Å
• c: 28.9649 ± 0.0016 Å
• α: 90°
• β: 91.773 ± 0.004°
• γ: 90°
• Cell volume: 2029.38 ± 0.19 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No