Information card for entry 7228298

Structure parameters

• Formula: C21 H26 F6 Fe N O4 S2
• Calculated formula: C21 H26 F6 Fe N O4 S2
• SMILES: O=S1([O-])=NS(=O)(=O)C(F)(F)C(F)(F)C1(F)F.[Fe]12345678([c]9([c]3([cH]1[c]5([c]29C)C)C)C)[c]1([c]6([c]4([c]8([cH]71)C)C)C)C
• Title of publication: Paramagnetic ionic plastic crystals containing the octamethylferrocenium cation: counteranion dependence of phase transitions and crystal structures
• Authors of publication: Mochida, Tomoyuki; Ishida, Mai; Tominaga, Takumi; Takahashi, Kazuyuki; Sakurai, Takahiro; Ohta, Hitoshi
• Journal of publication: Phys. Chem. Chem. Phys.
• Year of publication: 2017
• a: 8.917 ± 0.002 Å
• b: 14.441 ± 0.004 Å
• c: 19.074 ± 0.005 Å
• α: 90°
• β: 102.995 ± 0.003°
• γ: 90°
• Cell volume: 2393.3 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No