Information card for entry 7105088

Structure parameters

• Formula: C28 H30 B Br Fe
• Calculated formula: C28 H30 B Br Fe
• SMILES: Br[c]12[Fe]3456789([c]1(B(c1c(C)cc(cc1C)C)c1c(cc(C)cc1C)C)[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]9[cH]81
• Title of publication: Facile syntheses of dissymmetric ferrocene-functionalized Lewis acids and acid‒base pairs
• Authors of publication: Ian R. Morgan; Angela Di Paolo; Dragoslav Vidovic; Ian A. Fallis; Simon Aldridge
• Journal of publication: Chem. Commun.
• Year of publication: 2009
• Pages of publication: 7288 - 7290
• a: 11.6882 ± 0.0002 Å
• b: 13.3858 ± 0.0002 Å
• c: 17.862 ± 0.0003 Å
• α: 70.2595 ± 0.0007°
• β: 75.9181 ± 0.0007°
• γ: 67.4647 ± 0.0008°
• Cell volume: 2408.61 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1285
• Residual factor for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections: 0.2555
• Weighted residual factors for significantly intense reflections: 0.2498
• Weighted residual factors for all reflections included in the refinement: 0.2555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.5016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No