Information card for entry 7117096

Structure parameters

• Formula: C18 H16 F6 Fe N P
• Calculated formula: C18 H16 F6 Fe N P
• SMILES: [Fe]12345678([cH]9[cH]3[cH]4[cH]1[c]29C#Cc1c[n+](ccc1)C)[cH]1[cH]6[cH]8[cH]5[cH]71.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Chemically and electrochemically induced expansion and contraction of a ferrocene rotor
• Authors of publication: Scottwell, Synøve Ø.; Elliott, Anastasia B. S.; Shaffer, Karl J.; Nafady, Ayman; McAdam, C. John; Gordon, Keith C.; Crowley, James D.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 38
• Pages of publication: 8161 - 8164
• a: 7.396 ± 0.0002 Å
• b: 10.9122 ± 0.0002 Å
• c: 11.2342 ± 0.0003 Å
• α: 90°
• β: 104.382 ± 0.003°
• γ: 90°
• Cell volume: 878.26 ± 0.04 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No