Information card for entry 7120137

Structure parameters

• Formula: C48 H56 B Fe P
• Calculated formula: C48 H56 B Fe P
• SMILES: [c]12(B(c3c(cc(cc3C)C)C)c3c(cc(cc3C)C)C)[cH]3[c]4([cH]5[cH]1[Fe]16782345[c]2([cH]1[c]6([cH]7[cH]82)C(C)(C)C)P(c1ccccc1)c1ccccc1)C(C)(C)C
• Title of publication: A general diastereoselective synthesis of highly functionalized ferrocenyl ambiphiles enabled on a large scale by electrochemical purification
• Authors of publication: Lerayer, Emmanuel; Renaut, Patrice; Roger, Julien; Pirio, Nadine; Cattey, Hélène; Devillers, Charles H.; Lucas, Dominique; Hierso, Jean-Cyrille
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 11.3168 ± 0.0002 Å
• b: 11.479 ± 0.0003 Å
• c: 31.3215 ± 0.0006 Å
• α: 90°
• β: 96.233 ± 0.001°
• γ: 90°
• Cell volume: 4044.78 ± 0.15 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No