Information card for entry 4032363

Structure parameters

• Formula: C13 H19 B Fe N O2 P
• Calculated formula: C13 H19 B Fe N O2 P
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)O[P]1([BH3])N(CCO1)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: 11.8453 ± 0.001 Å
• b: 11.2052 ± 0.001 Å
• c: 21.084 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2798.5 ± 0.4 ų
• Cell temperature: 107.35 ± 0.1 K
• Ambient diffraction temperature: 107.35 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No