Information card for entry 7120135

Structure parameters

• Formula: C36 H48 B Fe P
• Calculated formula: C36 H48 B Fe P
• SMILES: [c]12(B(C(C)C)C(C)C)[cH]3[c]4([cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[c]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: 11.781 ± 0.0004 Å
• b: 11.3573 ± 0.0003 Å
• c: 25.6334 ± 0.0007 Å
• α: 90°
• β: 108.676 ± 0.001°
• γ: 90°
• Cell volume: 3249.16 ± 0.17 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No