Information card for entry 4032362

Structure parameters

• Formula: C30 H24 Fe3 O8 P2
• Calculated formula: C30 H24 Fe3 O8 P2
• SMILES: [c]123[cH]4[cH]5[Fe]6789%1024([cH]1[cH]5%10)[c]1([cH]6[cH]7[cH]8[cH]91)OP(=O)(O3)O[c]12[Fe]3456789([cH]%10[cH]3[c]4(OP3(=O)O[c]4%11[cH]%12[cH]%13[cH]%14[cH]4[Fe]4%15%16%17%11%12%13%14[c]%11([cH]4[cH]%15[cH]%16[cH]%17%11)O3)[cH]5[cH]7%10)[cH]1[cH]6[cH]8[cH]29
• 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: 6.2344 ± 0.0004 Å
• b: 7.6337 ± 0.0006 Å
• c: 13.7942 ± 0.0009 Å
• α: 95.156 ± 0.006°
• β: 91.298 ± 0.005°
• γ: 97.059 ± 0.006°
• Cell volume: 648.5 ± 0.08 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 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: 0.038
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No