Information card for entry 2216080

Structure parameters

• Common name: diferrocenylethene
• Chemical name: <i>trans</i>-1,2-Diferrocenyl-1,2-difluoroethene
• Formula: C22 H18 F2 Fe2
• Calculated formula: C22 H18 F2 Fe2
• SMILES: [c]12([cH]3[cH]4[cH]5[Fe]6789134([cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)C(=C(\[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)F)\F
• Title of publication: <i>trans</i>-1,2-Diferrocenyl-1,2-difluoroethene
• Authors of publication: Noriyoshi Nagahora; Akihiro Yuasa; Takahiro Sasamori; Norihiro Tokitoh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: m2702 - m2702
• a: 16.968 ± 0.006 Å
• b: 16.968 ± 0.006 Å
• c: 5.8668 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1689.1 ± 1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.216
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes