Information card for entry 4032353

Structure parameters

• Formula: C31 H29 Fe3 O4 P
• Calculated formula: C31 H29 Fe3 O4 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)([c]12[cH]3[cH]4[cH]5[c]1(OC)[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)O[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• 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: 8.0069 ± 0.0005 Å
• b: 11.3428 ± 0.0011 Å
• c: 15.2484 ± 0.0014 Å
• α: 88.134 ± 0.008°
• β: 76.822 ± 0.007°
• γ: 78.953 ± 0.006°
• Cell volume: 1323.3 ± 0.2 ų
• Cell temperature: 112.4 ± 0.5 K
• Ambient diffraction temperature: 112.4 ± 0.5 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: 0.0653
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No