Information card for entry 7228303

Structure parameters

• Formula: C20 H26 Fe N3
• Calculated formula: C20 H26 Fe N3
• SMILES: [Fe]12345678([cH]9[c]1([c]2([c]3([c]49C)C)C)C)[c]1([c]6([cH]5[c]7([c]81C)C)C)C.[N-](C#N)C#N
• 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: 7.3025 ± 0.0018 Å
• b: 13.588 ± 0.003 Å
• c: 9.39 ± 0.002 Å
• α: 90°
• β: 100.099 ± 0.003°
• γ: 90°
• Cell volume: 917.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0192
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections included in the refinement: 0.0497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No