Information card for entry 4087651

Structure parameters

• Common name: 1734 2-Bromo-1,3-diiodoferrocene at 100K
• Chemical name: 2-Bromo-1,3-diiodoferrocene
• Formula: C10 H7 Br Fe I2
• Calculated formula: C10 H7 Br Fe I2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[c]2(I)[c]19Br)I)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Halide-Mediated <i>Ortho</i>-Deprotonation Reactions Applied to the Synthesis of 1,2- and 1,3-Disubstituted Ferrocene Derivatives.
• Authors of publication: Zirakzadeh, Afrooz; Herlein, Alexander; Groß, Manuela A; Mereiter, Kurt; Wang, Yaping; Weissensteiner, Walter
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 15
• Pages of publication: 3820 - 3832
• a: 7.0176 ± 0.0003 Å
• b: 16.0517 ± 0.0007 Å
• c: 10.6927 ± 0.0005 Å
• α: 90°
• β: 98.737 ± 0.0011°
• γ: 90°
• Cell volume: 1190.5 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0158
• Residual factor for significantly intense reflections: 0.0151
• Weighted residual factors for significantly intense reflections: 0.0302
• Weighted residual factors for all reflections included in the refinement: 0.0304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.231
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No