Information card for entry 7120136

Structure parameters

• Formula: C24 H38 Br Fe P
• Calculated formula: C24 H38 Br Fe P
• SMILES: [c]12([cH]3[c]4([cH]5[cH]1[Fe]16782345[c]2([cH]1[c]6([cH]7[cH]82)Br)C(C)(C)C)C(C)(C)C)P(C(C)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: 8.9109 ± 0.0003 Å
• b: 10.5286 ± 0.0003 Å
• c: 13.9046 ± 0.0005 Å
• α: 101.242 ± 0.002°
• β: 99.599 ± 0.002°
• γ: 104.95 ± 0.002°
• Cell volume: 1203.32 ± 0.07 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 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: 0.0777
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• 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