Information card for entry 4032367

Structure parameters

• Formula: C33.9 H29.8 Cl1.8 Fe2 N O3 P
• Calculated formula: C33.9 H29.8 Cl1.8 Fe2 N O3 P
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)OP(=O)([c]12[c]3([cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)OC)N1c2ccccc2c2ccccc12.ClCCl
• 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: 10.3336 ± 0.0007 Å
• b: 12.6046 ± 0.001 Å
• c: 13.4915 ± 0.0018 Å
• α: 117.494 ± 0.01°
• β: 95.558 ± 0.008°
• γ: 96.286 ± 0.006°
• Cell volume: 1527.6 ± 0.3 ų
• Cell temperature: 112.8 ± 0.6 K
• Ambient diffraction temperature: 112.8 ± 0.6 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.2109
• Weighted residual factors for all reflections included in the refinement: 0.2253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No