Information card for entry 4032358

Structure parameters

• Formula: C32 H29 Fe2 O4 P
• Calculated formula: C32 H29 Fe2 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[c]3([cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)OC)c1cc2c(cc1OC)cccc2
• 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: 11.1871 ± 0.0006 Å
• b: 11.4582 ± 0.0008 Å
• c: 12.6451 ± 0.0009 Å
• α: 67.616 ± 0.007°
• β: 83.493 ± 0.005°
• γ: 62.541 ± 0.006°
• Cell volume: 1326.08 ± 0.18 ų
• Cell temperature: 115 ± 8 K
• Ambient diffraction temperature: 115 ± 8 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: 0.0648
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1169
• 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