Information card for entry 4032361

Structure parameters

• Formula: C22 H29 Fe O4 P
• Calculated formula: C22 H29 Fe O4 P
• SMILES: C[c]12[c]34[cH]5[cH]6[cH]1[Fe]17892456[c]2([cH]1[cH]7[cH]8[c]92C)OP(=O)(O3)O[C@@H]1[C@@]2(CC[C@H](C1(C)C)C2)C
• 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: 11.8102 ± 0.0002 Å
• b: 10.9946 ± 0.0002 Å
• c: 16.4247 ± 0.0003 Å
• α: 90°
• β: 108.344 ± 0.002°
• γ: 90°
• Cell volume: 2024.35 ± 0.07 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No