Information card for entry 4071650

Structure parameters

• Formula: C34 H26 Fe2
• Calculated formula: C34 H26 Fe2
• SMILES: [Fe]12345678([c]9%10[cH]4[cH]3[cH]2[c]1%10c1c([C@@H]9[C@@H]2[c]34[cH]9[Fe]%10%11%12%13%14%153([c]4([cH]%10[cH]9%11)c3ccccc23)[cH]2[cH]%12[cH]%13[cH]%14[cH]%152)cccc1)[cH]1[cH]5[cH]6[cH]7[cH]81.[Fe]12345678([c]9%10[cH]4[cH]3[cH]2[c]1%10c1c([C@H]9[C@H]2[c]34[cH]9[Fe]%10%11%12%13%14%153([c]4([cH]%10[cH]9%11)c3ccccc23)[cH]2[cH]%12[cH]%13[cH]%14[cH]%152)cccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Syntheses, Structures, and Dimerizations of Ferrocenyl- and Fluorenylideneallenes: Push−Pull Multiple Bonds?
• Authors of publication: Banide, Emilie V.; Ortin, Yannick; Chamiot, Bénédicte; Cassidy, Andrew; Niehaus, Jan; Moore, Angela; Seward, Corey M.; Müller-Bunz, Helge; McGlinchey, Michael J.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 16
• Pages of publication: 4173
• a: 6.311 ± 0.007 Å
• b: 19.272 ± 0.019 Å
• c: 20.099 ± 0.016 Å
• α: 90°
• β: 98.35 ± 0.04°
• γ: 90°
• Cell volume: 2419 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0852
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No