Information card for entry 7120141

Structure parameters

• Formula: C59 H80 B Fe P
• Calculated formula: C59 H80 B Fe P
• SMILES: [Fe]12345678([c]9(P(c%10c(cc(cc%10C)C)C)c%10c(cc(cc%10C)C)C)[cH]1[c]2([cH]3[cH]49)C(C)(C)C)[c]1([cH]5[cH]6[c]7([cH]81)C(C)(C)C)B(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.CCCCC
• 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: 11.3703 ± 0.0013 Å
• b: 12.9284 ± 0.0014 Å
• c: 18.9441 ± 0.0017 Å
• α: 76.777 ± 0.003°
• β: 74.113 ± 0.003°
• γ: 85.477 ± 0.004°
• Cell volume: 2607 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1156
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• 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: Yes
• Has Fobs: No